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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_Divya-211101bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_Divya-211101bf/inputs/seq.fa: 1 curr_seq: _CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUUCAUUACAUGUUGUUUAUGGUUGCUUUGGGGUUACAAUGGCAGAGUUGAGUAGUUGUGACAGAGAUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -269.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001673 (E_RNA) where: Base-Base interactions energy: 3.744 where: short stacking energy: 3.744 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -385.716676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716676 (E_RNA) where: Base-Base interactions energy: -179.856 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.754 local terms energy: -205.106776 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -350.726712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726712 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -137.508 Base-Backbone interact. energy: 1.725 local terms energy: -193.159820 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -31.864 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -348.645986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.645986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.645986 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.296 local terms energy: -191.508910 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -300.043708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.043708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043708 (E_RNA) where: Base-Base interactions energy: -114.061 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.620 local terms energy: -185.362877 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -23.044 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: 2 Temperature: 1.100000 Total energy: -281.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005136 (E_RNA) where: Base-Base interactions energy: -113.131 where: short stacking energy: -100.110 Base-Backbone interact. energy: 1.856 local terms energy: -169.730862 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -16.433 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -271.355314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.355314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.355314 (E_RNA) where: Base-Base interactions energy: -3.122 where: short stacking energy: -3.122 Base-Backbone interact. energy: -0.000 local terms energy: -268.233168 where: bonds (distance) C4'-P energy: -67.191 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -58.209 tors. eta vs tors. theta energy: -30.941 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -274.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.891907 (E_RNA) where: Base-Base interactions energy: -28.309 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.000 local terms energy: -246.582612 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -303.163602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.163602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.163602 (E_RNA) where: Base-Base interactions energy: -140.149 where: short stacking energy: -87.786 Base-Backbone interact. energy: -2.139 local terms energy: -160.875370 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -279.696790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.696790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.696790 (E_RNA) where: Base-Base interactions energy: -61.294 where: short stacking energy: -61.294 Base-Backbone interact. energy: -0.000 local terms energy: -218.402592 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -278.469323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.469323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.469323 (E_RNA) where: Base-Base interactions energy: -8.224 where: short stacking energy: -8.224 Base-Backbone interact. energy: -0.000 local terms energy: -270.244953 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -31.070 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -417.268561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.268561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.268561 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -151.887 Base-Backbone interact. energy: 0.153 local terms energy: -213.013241 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -352.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861899 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.873 local terms energy: -195.245102 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -27.627 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -359.762869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.762869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762869 (E_RNA) where: Base-Base interactions energy: -181.419 where: short stacking energy: -105.941 Base-Backbone interact. energy: 0.358 local terms energy: -178.702796 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -22.988 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -321.404674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.404674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.404674 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -120.845 Base-Backbone interact. energy: -1.427 local terms energy: -189.551442 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -275.891206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.891206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.891206 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -86.741 Base-Backbone interact. energy: 0.144 local terms energy: -150.601072 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -277.605287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.605287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.605287 (E_RNA) where: Base-Base interactions energy: -114.592 where: short stacking energy: -92.149 Base-Backbone interact. energy: -2.213 local terms energy: -160.800417 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -265.239579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.239579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.239579 (E_RNA) where: Base-Base interactions energy: -115.977 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.679 local terms energy: -148.583526 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -315.767948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.767948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.767948 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.274 local terms energy: -136.546792 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -7.512 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.948671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.948671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.948671 (E_RNA) where: Base-Base interactions energy: -97.749 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.459 local terms energy: -126.740615 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -11.977 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -198.480216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.480216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.480216 (E_RNA) where: Base-Base interactions energy: -80.902 where: short stacking energy: -41.803 Base-Backbone interact. energy: -1.146 local terms energy: -116.431306 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: 22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -477.569813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569813 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -156.325 Base-Backbone interact. energy: -1.018 local terms energy: -208.303574 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -478.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880579 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.365 local terms energy: -216.752972 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -432.821067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.821067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821067 (E_RNA) where: Base-Base interactions energy: -248.373 where: short stacking energy: -124.512 Base-Backbone interact. energy: -1.605 local terms energy: -182.843181 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -329.327108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327108 (E_RNA) where: Base-Base interactions energy: -143.650 where: short stacking energy: -88.225 Base-Backbone interact. energy: -1.564 local terms energy: -184.113021 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -327.583481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583481 (E_RNA) where: Base-Base interactions energy: -158.270 where: short stacking energy: -103.358 Base-Backbone interact. energy: -1.329 local terms energy: -167.984611 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -18.488 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -270.293190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.293190 (E_RNA) where: Base-Base interactions energy: -121.040 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.755 local terms energy: -148.498190 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -339.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.242384 (E_RNA) where: Base-Base interactions energy: -196.438 where: short stacking energy: -92.548 Base-Backbone interact. energy: 6.082 local terms energy: -148.885934 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -223.315509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.315509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.315509 (E_RNA) where: Base-Base interactions energy: -99.949 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.455 local terms energy: -122.911220 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -20.960 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -224.161387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.161387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.161387 (E_RNA) where: Base-Base interactions energy: -81.984 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.667 local terms energy: -141.510962 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -217.740125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.740125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.740125 (E_RNA) where: Base-Base interactions energy: -89.095 where: short stacking energy: -61.244 Base-Backbone interact. energy: 2.537 local terms energy: -131.182247 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.161 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -541.493860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493860 (E_RNA) where: Base-Base interactions energy: -322.982 where: short stacking energy: -197.824 Base-Backbone interact. energy: -1.212 local terms energy: -217.300366 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -521.427744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427744 (E_RNA) where: Base-Base interactions energy: -307.987 where: short stacking energy: -167.982 Base-Backbone interact. energy: -1.688 local terms energy: -211.752586 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -466.975738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.975738 (E_RNA) where: Base-Base interactions energy: -288.230 where: short stacking energy: -156.994 Base-Backbone interact. energy: -1.205 local terms energy: -177.540710 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -353.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.336256 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.375 local terms energy: -185.765951 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -387.955478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.955478 (E_RNA) where: Base-Base interactions energy: -205.593 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.625 local terms energy: -181.738036 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -357.677572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.677572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.677572 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -80.819 Base-Backbone interact. energy: 0.665 local terms energy: -161.319663 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -245.928311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.928311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.928311 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.761 local terms energy: -147.295576 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -224.076334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.076334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.076334 (E_RNA) where: Base-Base interactions energy: -77.991 where: short stacking energy: -61.983 Base-Backbone interact. energy: 1.629 local terms energy: -147.715128 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -19.088 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -208.696153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.696153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.696153 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -70.497 Base-Backbone interact. energy: 1.503 local terms energy: -121.356460 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -225.732492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732492 (E_RNA) where: Base-Base interactions energy: -99.305 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.971 local terms energy: -125.455979 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -1.659 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -579.865725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865725 (E_RNA) where: Base-Base interactions energy: -352.868 where: short stacking energy: -180.757 Base-Backbone interact. energy: -1.257 local terms energy: -225.740691 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -551.935150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.935150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935150 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -162.384 Base-Backbone interact. energy: -1.408 local terms energy: -219.311039 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -44.073 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -451.104668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.104668 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.324 local terms energy: -193.874058 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -341.411887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411887 (E_RNA) where: Base-Base interactions energy: -165.854 where: short stacking energy: -118.503 Base-Backbone interact. energy: 0.655 local terms energy: -176.212870 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -398.369778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.369778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.369778 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.606 local terms energy: -177.513691 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -321.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990380 (E_RNA) where: Base-Base interactions energy: -161.874 where: short stacking energy: -96.620 Base-Backbone interact. energy: 0.111 local terms energy: -160.227666 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -232.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.426671 (E_RNA) where: Base-Base interactions energy: -93.641 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.864 local terms energy: -137.922194 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -219.152232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.152232 (E_RNA) where: Base-Base interactions energy: -82.329 where: short stacking energy: -64.595 Base-Backbone interact. energy: 1.114 local terms energy: -137.936826 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -208.731458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.731458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.731458 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -54.718 Base-Backbone interact. energy: 2.843 local terms energy: -129.333819 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -4.084 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -216.045814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.045814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.045814 (E_RNA) where: Base-Base interactions energy: -80.406 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.372 local terms energy: -135.267569 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.313 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -641.263435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.263435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.263435 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -198.210 Base-Backbone interact. energy: 0.959 local terms energy: -222.925729 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -578.688084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688084 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -183.726 Base-Backbone interact. energy: -0.792 local terms energy: -198.553029 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -460.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643571 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.749 local terms energy: -197.305012 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -416.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.019486 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -143.427 Base-Backbone interact. energy: -1.156 local terms energy: -169.693090 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -360.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.178787 (E_RNA) where: Base-Base interactions energy: -172.346 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.430 local terms energy: -187.402909 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -26.055 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -328.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479453 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.760 local terms energy: -159.179927 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -247.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.671603 (E_RNA) where: Base-Base interactions energy: -107.147 where: short stacking energy: -85.752 Base-Backbone interact. energy: 0.279 local terms energy: -140.803750 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -205.588702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588702 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -59.870 Base-Backbone interact. energy: 0.871 local terms energy: -121.482392 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: 6.388 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -203.163559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.163559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.163559 (E_RNA) where: Base-Base interactions energy: -69.814 where: short stacking energy: -57.602 Base-Backbone interact. energy: -1.669 local terms energy: -131.680699 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: 12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -204.543533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.543533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.543533 (E_RNA) where: Base-Base interactions energy: -83.173 where: short stacking energy: -55.430 Base-Backbone interact. energy: 2.633 local terms energy: -124.004329 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -657.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.387024 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -201.283 Base-Backbone interact. energy: -0.647 local terms energy: -247.188444 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -594.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135903 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -169.993 Base-Backbone interact. energy: -2.043 local terms energy: -202.660181 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -498.502209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.502209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502209 (E_RNA) where: Base-Base interactions energy: -286.701 where: short stacking energy: -151.949 Base-Backbone interact. energy: -1.659 local terms energy: -210.142328 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -40.720 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -443.407462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.407462 (E_RNA) where: Base-Base interactions energy: -266.468 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.587 local terms energy: -176.352173 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -320.547464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.547464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.547464 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -109.371 Base-Backbone interact. energy: 1.928 local terms energy: -178.049437 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -18.661 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: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -347.402895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.402895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402895 (E_RNA) where: Base-Base interactions energy: -183.752 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.136 local terms energy: -163.514534 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -241.476783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476783 (E_RNA) where: Base-Base interactions energy: -103.776 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.609 local terms energy: -137.091435 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -7.623 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -225.397890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397890 (E_RNA) where: Base-Base interactions energy: -68.882 where: short stacking energy: -56.623 Base-Backbone interact. energy: -1.042 local terms energy: -155.473865 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -26.943 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -207.001218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001218 (E_RNA) where: Base-Base interactions energy: -72.987 where: short stacking energy: -63.322 Base-Backbone interact. energy: 0.846 local terms energy: -134.859773 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.096 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: 8 Temperature: 1.350000 Total energy: -201.261577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.261577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.261577 (E_RNA) where: Base-Base interactions energy: -69.417 where: short stacking energy: -53.550 Base-Backbone interact. energy: -0.721 local terms energy: -131.123509 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -18.974 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -651.791275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.791275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.791275 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -204.030 Base-Backbone interact. energy: -0.452 local terms energy: -228.580877 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -599.894724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894724 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -173.955 Base-Backbone interact. energy: -1.385 local terms energy: -195.525216 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -504.198562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.198562 (E_RNA) where: Base-Base interactions energy: -310.671 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.564 local terms energy: -192.963398 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -515.004713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004713 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -132.614 Base-Backbone interact. energy: 1.618 local terms energy: -196.495015 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -353.439104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.439104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.439104 (E_RNA) where: Base-Base interactions energy: -185.181 where: short stacking energy: -115.109 Base-Backbone interact. energy: -2.484 local terms energy: -165.774389 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -360.777567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777567 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -111.032 Base-Backbone interact. energy: -1.054 local terms energy: -153.888248 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -23.909 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -221.620691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.620691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.620691 (E_RNA) where: Base-Base interactions energy: -88.556 where: short stacking energy: -70.326 Base-Backbone interact. energy: -2.031 local terms energy: -131.033817 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -235.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.993543 (E_RNA) where: Base-Base interactions energy: -101.070 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.921 local terms energy: -134.003172 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.466 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -213.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297036 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -70.602 Base-Backbone interact. energy: -1.382 local terms energy: -140.853760 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -200.340750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.340750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.340750 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -66.411 Base-Backbone interact. energy: 0.487 local terms energy: -132.080586 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: 7.832 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -666.794908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.794908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.794908 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -206.009 Base-Backbone interact. energy: -1.061 local terms energy: -229.659939 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -600.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327659 (E_RNA) where: Base-Base interactions energy: -376.166 where: short stacking energy: -182.088 Base-Backbone interact. energy: -1.153 local terms energy: -223.008216 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -508.705438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705438 (E_RNA) where: Base-Base interactions energy: -317.100 where: short stacking energy: -158.488 Base-Backbone interact. energy: 1.051 local terms energy: -192.655669 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -487.759697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.759697 (E_RNA) where: Base-Base interactions energy: -288.556 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.752 local terms energy: -198.451940 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -40.171 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -417.429055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.429055 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.228 local terms energy: -164.104395 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -28.115 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -350.879873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.879873 (E_RNA) where: Base-Base interactions energy: -181.117 where: short stacking energy: -108.775 Base-Backbone interact. energy: 0.718 local terms energy: -170.480930 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -13.917 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -246.441035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.441035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441035 (E_RNA) where: Base-Base interactions energy: -111.554 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.604 local terms energy: -134.283145 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -231.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.198853 (E_RNA) where: Base-Base interactions energy: -106.007 where: short stacking energy: -65.061 Base-Backbone interact. energy: 0.174 local terms energy: -125.366113 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -220.395797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395797 (E_RNA) where: Base-Base interactions energy: -92.018 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.641 local terms energy: -127.736757 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -180.559791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.559791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.559791 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -46.568 Base-Backbone interact. energy: 3.251 local terms energy: -133.292972 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.942 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -690.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.682884 (E_RNA) where: Base-Base interactions energy: -451.041 where: short stacking energy: -221.676 Base-Backbone interact. energy: -1.437 local terms energy: -238.205059 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -58.639 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -617.906249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.906249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.906249 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.727 local terms energy: -214.565112 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -48.596 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.040157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.040157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040157 (E_RNA) where: Base-Base interactions energy: -283.265 where: short stacking energy: -165.872 Base-Backbone interact. energy: -1.511 local terms energy: -205.264701 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.252 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -568.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403350 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -143.378 Base-Backbone interact. energy: -1.650 local terms energy: -191.769369 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -453.335970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.335970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.335970 (E_RNA) where: Base-Base interactions energy: -270.378 where: short stacking energy: -141.961 Base-Backbone interact. energy: 3.010 local terms energy: -185.968372 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -382.128046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.128046 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.098 local terms energy: -188.739361 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -21.091 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -236.494661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.494661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.494661 (E_RNA) where: Base-Base interactions energy: -89.856 where: short stacking energy: -76.463 Base-Backbone interact. energy: -2.648 local terms energy: -143.990248 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -28.111 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -252.815428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.815428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.815428 (E_RNA) where: Base-Base interactions energy: -111.122 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.486 local terms energy: -141.207054 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -206.038087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.038087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038087 (E_RNA) where: Base-Base interactions energy: -77.662 where: short stacking energy: -63.163 Base-Backbone interact. energy: -1.354 local terms energy: -127.022243 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -210.557309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.557309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.557309 (E_RNA) where: Base-Base interactions energy: -75.986 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.944 local terms energy: -133.627265 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -27.754 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -689.098827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.098827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.098827 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.732 local terms energy: -238.972922 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -63.263 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -596.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902611 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -186.071 Base-Backbone interact. energy: -1.301 local terms energy: -216.951554 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -55.094 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -585.808364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808364 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -155.309 Base-Backbone interact. energy: -1.171 local terms energy: -191.526890 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -462.496827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496827 (E_RNA) where: Base-Base interactions energy: -275.966 where: short stacking energy: -152.059 Base-Backbone interact. energy: 3.378 local terms energy: -189.908098 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -28.471 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -467.058743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058743 (E_RNA) where: Base-Base interactions energy: -261.104 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.718 local terms energy: -206.672522 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -345.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243052 (E_RNA) where: Base-Base interactions energy: -186.503 where: short stacking energy: -101.984 Base-Backbone interact. energy: 0.056 local terms energy: -158.795678 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -20.434 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: 12 Temperature: 1.200000 Total energy: -309.398178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.398178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.398178 (E_RNA) where: Base-Base interactions energy: -152.474 where: short stacking energy: -98.004 Base-Backbone interact. energy: -1.354 local terms energy: -155.570306 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -216.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610858 (E_RNA) where: Base-Base interactions energy: -77.618 where: short stacking energy: -53.910 Base-Backbone interact. energy: 0.371 local terms energy: -139.363523 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: 4.417 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -214.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.879598 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -65.522 Base-Backbone interact. energy: 0.236 local terms energy: -146.654626 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -198.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.121059 (E_RNA) where: Base-Base interactions energy: -83.492 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.256 local terms energy: -114.372428 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -11.762 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -714.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.499827 (E_RNA) where: Base-Base interactions energy: -476.449 where: short stacking energy: -214.912 Base-Backbone interact. energy: -1.649 local terms energy: -236.401942 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -60.112 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: 13 Temperature: 0.950000 Total energy: -637.214578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.214578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.214578 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -181.743 Base-Backbone interact. energy: -1.665 local terms energy: -209.684426 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.516 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -584.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995862 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -162.826 Base-Backbone interact. energy: -1.048 local terms energy: -201.263695 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -469.678181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678181 (E_RNA) where: Base-Base interactions energy: -286.743 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.487 local terms energy: -182.447834 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -22.400 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -484.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.019943 (E_RNA) where: Base-Base interactions energy: -291.472 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.798 local terms energy: -191.749356 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -379.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.868769 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.094 local terms energy: -177.546025 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -320.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.489316 (E_RNA) where: Base-Base interactions energy: -177.654 where: short stacking energy: -78.702 Base-Backbone interact. energy: -2.030 local terms energy: -140.804595 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -224.869863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.869863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.869863 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -61.508 Base-Backbone interact. energy: 1.064 local terms energy: -154.242230 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -18.078 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -245.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.519023 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.405 local terms energy: -145.895242 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -16.912 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -183.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.690826 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.432 local terms energy: -131.574445 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -17.171 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -726.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.394465 (E_RNA) where: Base-Base interactions energy: -485.575 where: short stacking energy: -209.539 Base-Backbone interact. energy: -1.038 local terms energy: -239.780689 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -56.627 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -671.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.243591 (E_RNA) where: Base-Base interactions energy: -463.291 where: short stacking energy: -186.254 Base-Backbone interact. energy: -0.206 local terms energy: -207.746819 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -51.247 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -637.400622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.400622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.400622 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -198.777 Base-Backbone interact. energy: -2.123 local terms energy: -207.492664 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -60.122 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.043815 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.921 local terms energy: -197.992511 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -484.873306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873306 (E_RNA) where: Base-Base interactions energy: -292.609 where: short stacking energy: -147.923 Base-Backbone interact. energy: -1.141 local terms energy: -191.123485 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -362.037797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.037797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.037797 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -104.189 Base-Backbone interact. energy: -2.270 local terms energy: -161.731692 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -293.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.459814 (E_RNA) where: Base-Base interactions energy: -145.441 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.253 local terms energy: -147.765845 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -275.662927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662927 (E_RNA) where: Base-Base interactions energy: -124.319 where: short stacking energy: -68.876 Base-Backbone interact. energy: 0.073 local terms energy: -151.417408 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -11.012 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -199.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.240832 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.125 local terms energy: -126.297506 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -13.238 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -191.488380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.488380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.488380 (E_RNA) where: Base-Base interactions energy: -72.683 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.624 local terms energy: -118.180681 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.130 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -715.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.737714 (E_RNA) where: Base-Base interactions energy: -495.673 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.263 local terms energy: -219.802452 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -658.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.590942 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -176.565 Base-Backbone interact. energy: -1.626 local terms energy: -213.763647 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -626.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.062655 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -180.660 Base-Backbone interact. energy: -1.232 local terms energy: -211.670514 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -56.775 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -552.901602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901602 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.446 local terms energy: -218.552267 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -50.047 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -459.648738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648738 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -130.964 Base-Backbone interact. energy: -1.702 local terms energy: -188.181613 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -407.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.374523 (E_RNA) where: Base-Base interactions energy: -228.441 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.648 local terms energy: -178.286040 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -233.794587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.794587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.794587 (E_RNA) where: Base-Base interactions energy: -96.794 where: short stacking energy: -55.076 Base-Backbone interact. energy: -1.050 local terms energy: -135.950433 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 7.057 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -301.799934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.799934 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -91.927 Base-Backbone interact. energy: 4.289 local terms energy: -154.711108 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -218.670105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.670105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.670105 (E_RNA) where: Base-Base interactions energy: -74.594 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.787 local terms energy: -143.288574 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -194.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.847287 (E_RNA) where: Base-Base interactions energy: -60.299 where: short stacking energy: -48.397 Base-Backbone interact. energy: -0.523 local terms energy: -134.024813 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -722.542444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.542444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.542444 (E_RNA) where: Base-Base interactions energy: -488.051 where: short stacking energy: -206.810 Base-Backbone interact. energy: 0.083 local terms energy: -234.573570 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -59.754 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -673.383100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.383100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.383100 (E_RNA) where: Base-Base interactions energy: -457.378 where: short stacking energy: -184.234 Base-Backbone interact. energy: -2.260 local terms energy: -213.745443 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -44.957 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -637.448567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.448567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.448567 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -186.631 Base-Backbone interact. energy: -1.599 local terms energy: -212.246618 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -533.758816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758816 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -156.394 Base-Backbone interact. energy: 0.612 local terms energy: -193.969154 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -494.816152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816152 (E_RNA) where: Base-Base interactions energy: -297.445 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.250 local terms energy: -197.122044 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -34.172 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -436.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552686 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -122.506 Base-Backbone interact. energy: 1.928 local terms energy: -174.836105 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -267.320625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.320625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.320625 (E_RNA) where: Base-Base interactions energy: -98.477 where: short stacking energy: -95.952 Base-Backbone interact. energy: -1.722 local terms energy: -167.121636 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -265.310764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.310764 (E_RNA) where: Base-Base interactions energy: -129.302 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.918 local terms energy: -135.090857 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.586 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -216.835257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.835257 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -47.821 Base-Backbone interact. energy: -1.702 local terms energy: -147.265804 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -21.143 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -195.688917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.688917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.688917 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -52.910 Base-Backbone interact. energy: 0.408 local terms energy: -128.195329 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -22.262 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -712.658812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.658812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.658812 (E_RNA) where: Base-Base interactions energy: -474.135 where: short stacking energy: -200.154 Base-Backbone interact. energy: -2.021 local terms energy: -236.503034 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -685.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.502316 (E_RNA) where: Base-Base interactions energy: -465.868 where: short stacking energy: -187.399 Base-Backbone interact. energy: -0.184 local terms energy: -219.450354 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -620.887650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.887650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.887650 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -185.127 Base-Backbone interact. energy: -1.599 local terms energy: -224.548283 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -51.594 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -562.394400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394400 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -158.081 Base-Backbone interact. energy: -2.312 local terms energy: -211.624591 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -472.618152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.618152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.618152 (E_RNA) where: Base-Base interactions energy: -275.713 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.943 local terms energy: -195.961559 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -500.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200036 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -154.769 Base-Backbone interact. energy: 0.037 local terms energy: -194.356012 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -246.035350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.035350 (E_RNA) where: Base-Base interactions energy: -95.174 where: short stacking energy: -63.242 Base-Backbone interact. energy: -2.260 local terms energy: -148.601465 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -11.414 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -227.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.528096 (E_RNA) where: Base-Base interactions energy: -91.981 where: short stacking energy: -81.724 Base-Backbone interact. energy: 2.482 local terms energy: -138.029018 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -235.866742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.866742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.866742 (E_RNA) where: Base-Base interactions energy: -94.268 where: short stacking energy: -63.068 Base-Backbone interact. energy: -2.634 local terms energy: -138.965550 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 9.514 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -197.894446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.894446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.894446 (E_RNA) where: Base-Base interactions energy: -69.804 where: short stacking energy: -43.051 Base-Backbone interact. energy: 0.694 local terms energy: -128.784613 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -15.139 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: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -682.925620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.925620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.925620 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -206.624 Base-Backbone interact. energy: -1.045 local terms energy: -226.965780 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -684.775292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.775292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.775292 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -196.818 Base-Backbone interact. energy: -1.252 local terms energy: -219.401838 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -639.213229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.213229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.213229 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -188.197 Base-Backbone interact. energy: -1.431 local terms energy: -213.650900 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -599.663666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663666 (E_RNA) where: Base-Base interactions energy: -376.725 where: short stacking energy: -190.856 Base-Backbone interact. energy: 0.245 local terms energy: -223.183655 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -521.319896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.319896 (E_RNA) where: Base-Base interactions energy: -323.193 where: short stacking energy: -160.510 Base-Backbone interact. energy: -1.594 local terms energy: -196.532900 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.027570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027570 (E_RNA) where: Base-Base interactions energy: -271.475 where: short stacking energy: -136.977 Base-Backbone interact. energy: -1.692 local terms energy: -188.860385 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -242.624161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.624161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.624161 (E_RNA) where: Base-Base interactions energy: -83.099 where: short stacking energy: -71.422 Base-Backbone interact. energy: 1.557 local terms energy: -161.082041 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -15.674 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -243.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421156 (E_RNA) where: Base-Base interactions energy: -100.545 where: short stacking energy: -86.611 Base-Backbone interact. energy: -1.089 local terms energy: -141.786421 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -214.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.294717 (E_RNA) where: Base-Base interactions energy: -69.233 where: short stacking energy: -57.851 Base-Backbone interact. energy: -1.657 local terms energy: -143.404528 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -186.525622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.525622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.525622 (E_RNA) where: Base-Base interactions energy: -52.347 where: short stacking energy: -49.340 Base-Backbone interact. energy: -2.099 local terms energy: -132.079469 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: 6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -714.848655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.848655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.848655 (E_RNA) where: Base-Base interactions energy: -457.716 where: short stacking energy: -219.052 Base-Backbone interact. energy: -0.551 local terms energy: -256.581826 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -665.036265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.036265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.036265 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -195.191 Base-Backbone interact. energy: -0.781 local terms energy: -224.016562 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -605.530194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.530194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530194 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -175.271 Base-Backbone interact. energy: -2.002 local terms energy: -204.866271 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -538.548213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548213 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.947 local terms energy: -192.377681 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -568.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167377 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -170.251 Base-Backbone interact. energy: 0.461 local terms energy: -214.192945 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660234 (E_RNA) where: Base-Base interactions energy: -293.085 where: short stacking energy: -134.446 Base-Backbone interact. energy: -1.060 local terms energy: -184.515002 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -29.282 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -266.229936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229936 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -73.766 Base-Backbone interact. energy: 0.443 local terms energy: -153.442195 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -221.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.936734 (E_RNA) where: Base-Base interactions energy: -90.055 where: short stacking energy: -59.026 Base-Backbone interact. energy: 3.907 local terms energy: -135.789404 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 4.046 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -211.313895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.313895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.313895 (E_RNA) where: Base-Base interactions energy: -89.897 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.636 local terms energy: -120.781119 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -18.585 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -180.654346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.654346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.654346 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -36.762 Base-Backbone interact. energy: 1.902 local terms energy: -131.014869 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: 8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -721.632640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.632640 (E_RNA) where: Base-Base interactions energy: -478.489 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.861 local terms energy: -242.282532 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -66.000 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -647.692309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.692309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.692309 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -189.045 Base-Backbone interact. energy: 1.968 local terms energy: -212.215352 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -615.694774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.694774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.694774 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -169.845 Base-Backbone interact. energy: -1.022 local terms energy: -216.115219 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -50.119 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -529.134497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134497 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -151.185 Base-Backbone interact. energy: 1.435 local terms energy: -195.766447 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -36.928 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: 20 Temperature: 1.100000 Total energy: -539.260445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.260445 (E_RNA) where: Base-Base interactions energy: -336.518 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.392 local terms energy: -202.350649 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -513.484839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.484839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484839 (E_RNA) where: Base-Base interactions energy: -323.214 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.709 local terms energy: -189.561971 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -265.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.507042 (E_RNA) where: Base-Base interactions energy: -125.430 where: short stacking energy: -89.212 Base-Backbone interact. energy: 0.928 local terms energy: -141.005129 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.295 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -232.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909934 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -63.970 Base-Backbone interact. energy: 1.989 local terms energy: -148.787245 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -215.579891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.579891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.579891 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.840 local terms energy: -133.378850 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.048 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: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -186.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.721153 (E_RNA) where: Base-Base interactions energy: -65.478 where: short stacking energy: -63.437 Base-Backbone interact. energy: -1.029 local terms energy: -120.213578 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -15.865 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -714.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.842608 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.395 local terms energy: -223.658563 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -637.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.257912 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -192.144 Base-Backbone interact. energy: 0.201 local terms energy: -229.506083 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -52.446 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -619.366169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.366169 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.721 local terms energy: -225.071249 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -526.724884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.724884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.724884 (E_RNA) where: Base-Base interactions energy: -313.555 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.586 local terms energy: -212.584242 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -538.482784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482784 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.646 local terms energy: -194.527328 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -42.695 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.377929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377929 (E_RNA) where: Base-Base interactions energy: -319.116 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.828 local terms energy: -175.090008 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -39.930 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -239.990842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.990842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.990842 (E_RNA) where: Base-Base interactions energy: -93.604 where: short stacking energy: -71.258 Base-Backbone interact. energy: -1.483 local terms energy: -144.903201 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -217.247240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.247240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.247240 (E_RNA) where: Base-Base interactions energy: -78.081 where: short stacking energy: -54.315 Base-Backbone interact. energy: -1.329 local terms energy: -137.837254 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: 8.091 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: 21 Temperature: 1.300000 Total energy: -203.229636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229636 (E_RNA) where: Base-Base interactions energy: -71.139 where: short stacking energy: -56.883 Base-Backbone interact. energy: 1.765 local terms energy: -133.855974 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -180.448019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.448019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.448019 (E_RNA) where: Base-Base interactions energy: -64.745 where: short stacking energy: -60.436 Base-Backbone interact. energy: 2.224 local terms energy: -117.927129 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -1.844 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -743.564649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.564649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.564649 (E_RNA) where: Base-Base interactions energy: -489.885 where: short stacking energy: -210.030 Base-Backbone interact. energy: -2.456 local terms energy: -251.223504 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -661.225520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.225520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.225520 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.632 local terms energy: -214.978939 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.594 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -593.074893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074893 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -170.416 Base-Backbone interact. energy: -1.012 local terms energy: -222.144858 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -497.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523330 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.643 local terms energy: -199.007629 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -560.552285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552285 (E_RNA) where: Base-Base interactions energy: -341.771 where: short stacking energy: -168.559 Base-Backbone interact. energy: -1.823 local terms energy: -216.957715 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204093 (E_RNA) where: Base-Base interactions energy: -295.149 where: short stacking energy: -128.220 Base-Backbone interact. energy: -1.463 local terms energy: -159.592045 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -282.608382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.608382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.608382 (E_RNA) where: Base-Base interactions energy: -129.280 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.178 local terms energy: -153.150585 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -23.903 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -213.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.603083 (E_RNA) where: Base-Base interactions energy: -80.725 where: short stacking energy: -75.999 Base-Backbone interact. energy: 0.218 local terms energy: -133.096530 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -208.142133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.142133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.142133 (E_RNA) where: Base-Base interactions energy: -84.632 where: short stacking energy: -76.242 Base-Backbone interact. energy: 1.789 local terms energy: -125.299238 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -11.372 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -196.656341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.656341 (E_RNA) where: Base-Base interactions energy: -73.794 where: short stacking energy: -52.884 Base-Backbone interact. energy: -1.251 local terms energy: -121.611799 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -750.149371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.149371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.149371 (E_RNA) where: Base-Base interactions energy: -485.233 where: short stacking energy: -211.887 Base-Backbone interact. energy: -1.645 local terms energy: -263.271655 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -672.824582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.824582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.824582 (E_RNA) where: Base-Base interactions energy: -449.659 where: short stacking energy: -197.909 Base-Backbone interact. energy: 3.888 local terms energy: -227.053873 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.973 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -597.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331255 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -174.967 Base-Backbone interact. energy: -1.737 local terms energy: -206.096319 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -49.471 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -560.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928841 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -181.978 Base-Backbone interact. energy: -1.440 local terms energy: -183.823607 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -47.391 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -519.262026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262026 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -140.075 Base-Backbone interact. energy: -1.271 local terms energy: -189.464144 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -33.402 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -466.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128160 (E_RNA) where: Base-Base interactions energy: -282.384 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.652 local terms energy: -183.092186 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -282.183597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.183597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.183597 (E_RNA) where: Base-Base interactions energy: -134.428 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.715 local terms energy: -147.040438 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -251.665326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665326 (E_RNA) where: Base-Base interactions energy: -96.337 where: short stacking energy: -96.006 Base-Backbone interact. energy: 3.383 local terms energy: -158.711169 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -208.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.584010 (E_RNA) where: Base-Base interactions energy: -63.012 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.874 local terms energy: -144.697912 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -192.430345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430345 (E_RNA) where: Base-Base interactions energy: -62.392 where: short stacking energy: -49.216 Base-Backbone interact. energy: 0.567 local terms energy: -130.605698 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: 11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -738.275076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.275076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.275076 (E_RNA) where: Base-Base interactions energy: -512.284 where: short stacking energy: -225.328 Base-Backbone interact. energy: 0.969 local terms energy: -226.960778 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -665.439081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.439081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.439081 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -191.193 Base-Backbone interact. energy: -0.177 local terms energy: -232.255342 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -594.831502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831502 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -178.211 Base-Backbone interact. energy: -2.080 local terms energy: -190.832711 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -44.060 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -553.846398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.846398 (E_RNA) where: Base-Base interactions energy: -342.556 where: short stacking energy: -171.592 Base-Backbone interact. energy: 0.441 local terms energy: -211.731347 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -537.710304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710304 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.734 local terms energy: -188.910247 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.980 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -504.454867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.454867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454867 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.002 local terms energy: -182.654472 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -246.627079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.627079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.627079 (E_RNA) where: Base-Base interactions energy: -104.413 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.921 local terms energy: -141.293137 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -224.947388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947388 (E_RNA) where: Base-Base interactions energy: -82.440 where: short stacking energy: -67.726 Base-Backbone interact. energy: 0.872 local terms energy: -143.379818 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.532 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: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -229.058220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.058220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.058220 (E_RNA) where: Base-Base interactions energy: -94.301 where: short stacking energy: -63.549 Base-Backbone interact. energy: 1.926 local terms energy: -136.683327 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -191.944138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.944138 (E_RNA) where: Base-Base interactions energy: -57.914 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.909 local terms energy: -133.121665 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -745.990792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.990792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.990792 (E_RNA) where: Base-Base interactions energy: -505.008 where: short stacking energy: -230.863 Base-Backbone interact. energy: -0.725 local terms energy: -240.257872 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -671.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.204219 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -196.154 Base-Backbone interact. energy: -1.809 local terms energy: -217.644867 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -57.096 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -572.975631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975631 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -184.297 Base-Backbone interact. energy: -1.513 local terms energy: -205.409874 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -542.193918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193918 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -163.590 Base-Backbone interact. energy: -1.218 local terms energy: -190.145408 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -522.789122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.789122 (E_RNA) where: Base-Base interactions energy: -328.409 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.253 local terms energy: -194.126818 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -487.166142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166142 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.144 local terms energy: -207.030582 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -291.453114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.453114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.453114 (E_RNA) where: Base-Base interactions energy: -162.709 where: short stacking energy: -87.997 Base-Backbone interact. energy: -0.289 local terms energy: -128.455279 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -20.944 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -220.643962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.643962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.643962 (E_RNA) where: Base-Base interactions energy: -74.093 where: short stacking energy: -73.751 Base-Backbone interact. energy: -1.235 local terms energy: -145.316453 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -216.271324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.271324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.271324 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.772 local terms energy: -144.815294 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -200.302470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.302470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.302470 (E_RNA) where: Base-Base interactions energy: -68.191 where: short stacking energy: -38.140 Base-Backbone interact. energy: 1.799 local terms energy: -133.910186 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -763.650403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.650403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.650403 (E_RNA) where: Base-Base interactions energy: -513.024 where: short stacking energy: -222.128 Base-Backbone interact. energy: -1.747 local terms energy: -248.878728 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -70.065 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -660.374930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.374930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.374930 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -182.526 Base-Backbone interact. energy: -0.412 local terms energy: -217.434365 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -55.538 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -586.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518359 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -164.463 Base-Backbone interact. energy: -1.112 local terms energy: -205.838059 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -576.440068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440068 (E_RNA) where: Base-Base interactions energy: -368.061 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.275 local terms energy: -208.103802 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -51.051 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -473.446797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.446797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.446797 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.170 local terms energy: -178.752097 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -537.325021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325021 (E_RNA) where: Base-Base interactions energy: -349.574 where: short stacking energy: -178.200 Base-Backbone interact. energy: -1.629 local terms energy: -186.122416 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -330.706246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.706246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706246 (E_RNA) where: Base-Base interactions energy: -178.623 where: short stacking energy: -111.332 Base-Backbone interact. energy: 0.078 local terms energy: -152.161360 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -269.389119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.389119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.389119 (E_RNA) where: Base-Base interactions energy: -137.938 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.648 local terms energy: -130.802332 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -240.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.612855 (E_RNA) where: Base-Base interactions energy: -91.326 where: short stacking energy: -58.809 Base-Backbone interact. energy: -1.558 local terms energy: -147.729448 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -191.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.618671 (E_RNA) where: Base-Base interactions energy: -71.825 where: short stacking energy: -52.468 Base-Backbone interact. energy: 0.775 local terms energy: -120.568441 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -749.722830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.722830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.722830 (E_RNA) where: Base-Base interactions energy: -503.016 where: short stacking energy: -230.502 Base-Backbone interact. energy: -0.246 local terms energy: -246.460435 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -67.982 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -680.134134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.134134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.134134 (E_RNA) where: Base-Base interactions energy: -459.600 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.777 local terms energy: -219.756838 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -588.527189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527189 (E_RNA) where: Base-Base interactions energy: -371.100 where: short stacking energy: -159.560 Base-Backbone interact. energy: 0.265 local terms energy: -217.692689 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -543.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888023 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.118 local terms energy: -210.512331 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -464.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.088157 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.164 local terms energy: -192.442630 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511432 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.458 local terms energy: -193.239155 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -316.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.735986 (E_RNA) where: Base-Base interactions energy: -164.755 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.226 local terms energy: -151.755542 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -241.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483040 (E_RNA) where: Base-Base interactions energy: -101.212 where: short stacking energy: -64.804 Base-Backbone interact. energy: -1.238 local terms energy: -139.032606 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -20.646 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -232.909480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909480 (E_RNA) where: Base-Base interactions energy: -88.003 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.935 local terms energy: -143.971056 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -21.417 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -194.849619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.849619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849619 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -56.215 Base-Backbone interact. energy: -0.576 local terms energy: -130.716640 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -23.856 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -750.462621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.462621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.462621 (E_RNA) where: Base-Base interactions energy: -506.042 where: short stacking energy: -204.866 Base-Backbone interact. energy: -0.493 local terms energy: -243.926916 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -691.420250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.420250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.420250 (E_RNA) where: Base-Base interactions energy: -469.518 where: short stacking energy: -200.360 Base-Backbone interact. energy: -1.535 local terms energy: -220.367376 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -51.851 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: 28 Temperature: 1.000000 Total energy: -583.675071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675071 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.340 local terms energy: -209.590402 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -570.159608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159608 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.887 local terms energy: -214.758548 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -54.873 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -545.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528652 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.227 local terms energy: -189.592679 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -471.051108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.051108 (E_RNA) where: Base-Base interactions energy: -276.834 where: short stacking energy: -136.614 Base-Backbone interact. energy: -0.926 local terms energy: -193.291070 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -270.816845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.816845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.816845 (E_RNA) where: Base-Base interactions energy: -119.730 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.509 local terms energy: -150.577597 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -12.221 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -223.838958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.838958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.838958 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.627 local terms energy: -146.531558 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -32.441 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -203.921466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921466 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -68.301 Base-Backbone interact. energy: 1.362 local terms energy: -135.164222 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.928 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -194.049739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.049739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.049739 (E_RNA) where: Base-Base interactions energy: -66.429 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.375 local terms energy: -127.245709 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.904 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -744.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.210251 (E_RNA) where: Base-Base interactions energy: -497.898 where: short stacking energy: -211.366 Base-Backbone interact. energy: -1.647 local terms energy: -244.665159 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -67.579 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -704.458413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.458413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.458413 (E_RNA) where: Base-Base interactions energy: -483.378 where: short stacking energy: -228.510 Base-Backbone interact. energy: -0.453 local terms energy: -220.627835 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -59.007 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -597.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473999 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.848 local terms energy: -218.705423 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -573.300601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300601 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -177.319 Base-Backbone interact. energy: -1.194 local terms energy: -201.881969 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -59.667 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -554.294155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294155 (E_RNA) where: Base-Base interactions energy: -342.155 where: short stacking energy: -137.793 Base-Backbone interact. energy: 1.578 local terms energy: -213.717653 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -468.234259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.234259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.234259 (E_RNA) where: Base-Base interactions energy: -292.034 where: short stacking energy: -134.359 Base-Backbone interact. energy: 2.901 local terms energy: -179.100941 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -31.974 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -272.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.594020 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -89.579 Base-Backbone interact. energy: -1.580 local terms energy: -129.602161 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -18.438 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -227.849952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.849952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.849952 (E_RNA) where: Base-Base interactions energy: -78.047 where: short stacking energy: -56.617 Base-Backbone interact. energy: 0.252 local terms energy: -150.054430 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -31.100 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -196.848013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.848013 (E_RNA) where: Base-Base interactions energy: -75.442 where: short stacking energy: -63.613 Base-Backbone interact. energy: -1.222 local terms energy: -120.183619 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: 9.566 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -207.402899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.402899 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -65.064 Base-Backbone interact. energy: 7.346 local terms energy: -144.375006 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -4.936 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -746.628596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.628596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.628596 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.133 local terms energy: -240.354178 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -693.040617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.040617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.040617 (E_RNA) where: Base-Base interactions energy: -460.863 where: short stacking energy: -208.236 Base-Backbone interact. energy: 1.011 local terms energy: -233.188650 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410058 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.564 local terms energy: -211.986722 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -589.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596496 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -191.062 Base-Backbone interact. energy: 0.004 local terms energy: -205.928443 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -47.644 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -567.829437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829437 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.849 local terms energy: -204.471958 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -480.417072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.417072 (E_RNA) where: Base-Base interactions energy: -309.554 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.315 local terms energy: -170.547762 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -236.060276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.060276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.060276 (E_RNA) where: Base-Base interactions energy: -87.282 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.664 local terms energy: -148.113970 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -224.220926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.220926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.220926 (E_RNA) where: Base-Base interactions energy: -91.194 where: short stacking energy: -62.677 Base-Backbone interact. energy: 1.721 local terms energy: -134.747149 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: 10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -215.389879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.389879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.389879 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -58.939 Base-Backbone interact. energy: 0.054 local terms energy: -143.610791 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -29.434 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -188.009641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.009641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.009641 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -58.884 Base-Backbone interact. energy: 1.255 local terms energy: -121.247773 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -758.752473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.752473 (E_RNA) where: Base-Base interactions energy: -508.344 where: short stacking energy: -223.096 Base-Backbone interact. energy: -2.423 local terms energy: -247.985651 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -711.479592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.479592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.479592 (E_RNA) where: Base-Base interactions energy: -475.931 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.670 local terms energy: -234.878525 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -636.323042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.323042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.323042 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -187.293 Base-Backbone interact. energy: 2.778 local terms energy: -220.301610 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -54.254 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -620.682028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.682028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.682028 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -191.658 Base-Backbone interact. energy: 0.770 local terms energy: -206.798685 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -564.608626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.608626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608626 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.507 local terms energy: -174.962948 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -477.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.795324 (E_RNA) where: Base-Base interactions energy: -275.896 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.493 local terms energy: -201.406264 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -36.578 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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -235.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527769 (E_RNA) where: Base-Base interactions energy: -90.899 where: short stacking energy: -61.579 Base-Backbone interact. energy: 3.096 local terms energy: -147.724345 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -28.470 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -233.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580003 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -53.836 Base-Backbone interact. energy: -2.001 local terms energy: -125.887644 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.101 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: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -204.544292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.544292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544292 (E_RNA) where: Base-Base interactions energy: -74.332 where: short stacking energy: -65.773 Base-Backbone interact. energy: 0.229 local terms energy: -130.441962 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -227.135645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135645 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -64.679 Base-Backbone interact. energy: 0.874 local terms energy: -139.014202 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -20.552 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -753.462895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.462895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462895 (E_RNA) where: Base-Base interactions energy: -511.257 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.945 local terms energy: -241.260567 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -71.671 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -716.443740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.443740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.443740 (E_RNA) where: Base-Base interactions energy: -485.853 where: short stacking energy: -212.173 Base-Backbone interact. energy: -2.805 local terms energy: -227.786583 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -666.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.296329 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -191.413 Base-Backbone interact. energy: -1.619 local terms energy: -225.465607 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -640.762306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.762306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.762306 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -191.495 Base-Backbone interact. energy: 1.847 local terms energy: -217.522555 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -549.290963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290963 (E_RNA) where: Base-Base interactions energy: -337.932 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.022 local terms energy: -210.337196 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -450.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390204 (E_RNA) where: Base-Base interactions energy: -275.306 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.539 local terms energy: -174.545224 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -258.014150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.014150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.014150 (E_RNA) where: Base-Base interactions energy: -83.000 where: short stacking energy: -62.856 Base-Backbone interact. energy: -1.671 local terms energy: -173.343429 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -233.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800252 (E_RNA) where: Base-Base interactions energy: -87.545 where: short stacking energy: -74.642 Base-Backbone interact. energy: -3.290 local terms energy: -142.965267 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -19.649 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -209.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.748590 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.656 local terms energy: -132.563729 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -213.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900814 (E_RNA) where: Base-Base interactions energy: -76.959 where: short stacking energy: -60.664 Base-Backbone interact. energy: -1.217 local terms energy: -135.724563 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -746.780264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.780264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.780264 (E_RNA) where: Base-Base interactions energy: -492.461 where: short stacking energy: -220.079 Base-Backbone interact. energy: 0.040 local terms energy: -254.359626 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -712.062882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.062882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.062882 (E_RNA) where: Base-Base interactions energy: -474.401 where: short stacking energy: -196.759 Base-Backbone interact. energy: -0.932 local terms energy: -236.729613 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -663.845447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.845447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.845447 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -192.476 Base-Backbone interact. energy: -0.338 local terms energy: -230.239254 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -614.642923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.642923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642923 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.576 local terms energy: -210.763704 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -555.008506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008506 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.997 local terms energy: -206.145321 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -44.035 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -473.387774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.387774 (E_RNA) where: Base-Base interactions energy: -275.385 where: short stacking energy: -140.860 Base-Backbone interact. energy: 0.367 local terms energy: -198.369137 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -291.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.877318 (E_RNA) where: Base-Base interactions energy: -124.315 where: short stacking energy: -69.203 Base-Backbone interact. energy: -2.163 local terms energy: -165.398464 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -226.884095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.884095 (E_RNA) where: Base-Base interactions energy: -101.299 where: short stacking energy: -66.119 Base-Backbone interact. energy: 0.224 local terms energy: -125.809272 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -24.444 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -213.955144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.955144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.955144 (E_RNA) where: Base-Base interactions energy: -72.221 where: short stacking energy: -68.444 Base-Backbone interact. energy: 4.653 local terms energy: -146.386412 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -184.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.748178 (E_RNA) where: Base-Base interactions energy: -55.761 where: short stacking energy: -40.074 Base-Backbone interact. energy: -1.078 local terms energy: -127.908924 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: 11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -759.391553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.391553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.391553 (E_RNA) where: Base-Base interactions energy: -521.534 where: short stacking energy: -227.388 Base-Backbone interact. energy: -0.872 local terms energy: -236.985257 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -71.574 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -730.535503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.535503 (E_RNA) where: Base-Base interactions energy: -486.142 where: short stacking energy: -208.297 Base-Backbone interact. energy: -1.225 local terms energy: -243.169339 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -662.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.999116 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -189.281 Base-Backbone interact. energy: 0.249 local terms energy: -221.944620 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -652.287314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.287314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.287314 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -195.089 Base-Backbone interact. energy: 0.436 local terms energy: -211.335229 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -60.917 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -545.578210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578210 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.266 local terms energy: -182.981666 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -433.731118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.731118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.731118 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -135.898 Base-Backbone interact. energy: 2.695 local terms energy: -171.849269 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -18.957 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: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -332.728015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.728015 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -91.272 Base-Backbone interact. energy: 1.536 local terms energy: -165.571579 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -210.949851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.949851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.949851 (E_RNA) where: Base-Base interactions energy: -75.945 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.285 local terms energy: -134.720161 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -23.706 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -232.005912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.005912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.005912 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.635 local terms energy: -140.952421 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -200.608930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.608930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.608930 (E_RNA) where: Base-Base interactions energy: -76.758 where: short stacking energy: -61.475 Base-Backbone interact. energy: 1.274 local terms energy: -125.124637 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -777.384997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.384997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.384997 (E_RNA) where: Base-Base interactions energy: -516.759 where: short stacking energy: -226.737 Base-Backbone interact. energy: -1.235 local terms energy: -259.391076 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -71.775 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: 35 Temperature: 0.950000 Total energy: -716.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.434937 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -208.151 Base-Backbone interact. energy: -1.158 local terms energy: -228.985051 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -705.866054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.866054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.866054 (E_RNA) where: Base-Base interactions energy: -467.618 where: short stacking energy: -196.272 Base-Backbone interact. energy: 1.504 local terms energy: -239.752246 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -639.286338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.286338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.286338 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -185.687 Base-Backbone interact. energy: -0.274 local terms energy: -235.574909 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -65.190 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -547.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991359 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.636 local terms energy: -187.141145 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -458.790291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.790291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.790291 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.898 local terms energy: -187.332805 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -406.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.734684 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -110.881 Base-Backbone interact. energy: -1.332 local terms energy: -183.321232 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -278.992577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992577 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.690 local terms energy: -146.495899 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -3.927 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: 35 Temperature: 1.300000 Total energy: -223.986537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.986537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986537 (E_RNA) where: Base-Base interactions energy: -96.900 where: short stacking energy: -74.719 Base-Backbone interact. energy: 1.474 local terms energy: -128.560503 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -10.446 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -227.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.251535 (E_RNA) where: Base-Base interactions energy: -100.412 where: short stacking energy: -52.379 Base-Backbone interact. energy: -0.611 local terms energy: -126.228362 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.847 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -765.519098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.519098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.519098 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -230.853 Base-Backbone interact. energy: -0.738 local terms energy: -241.846340 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -71.728 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -736.112625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.112625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.112625 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -213.741 Base-Backbone interact. energy: -0.879 local terms energy: -240.263231 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -64.261 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -695.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.241683 (E_RNA) where: Base-Base interactions energy: -459.179 where: short stacking energy: -207.424 Base-Backbone interact. energy: 0.341 local terms energy: -236.403133 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -62.401 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -632.324559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.324559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.324559 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -184.589 Base-Backbone interact. energy: -1.337 local terms energy: -223.943076 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -52.944 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -580.645126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645126 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -183.775 Base-Backbone interact. energy: -1.149 local terms energy: -195.487133 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -47.631 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -400.439777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439777 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -102.275 Base-Backbone interact. energy: -3.213 local terms energy: -162.835049 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -10.855 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -390.086946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.086946 (E_RNA) where: Base-Base interactions energy: -220.247 where: short stacking energy: -126.110 Base-Backbone interact. energy: -1.152 local terms energy: -168.688128 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -297.868604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.868604 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.473 local terms energy: -151.758273 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -208.374026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374026 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -61.111 Base-Backbone interact. energy: 3.722 local terms energy: -146.804736 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -245.168056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.168056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.168056 (E_RNA) where: Base-Base interactions energy: -130.277 where: short stacking energy: -83.802 Base-Backbone interact. energy: -2.053 local terms energy: -112.837640 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -766.659061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659061 (E_RNA) where: Base-Base interactions energy: -509.645 where: short stacking energy: -222.280 Base-Backbone interact. energy: -1.609 local terms energy: -255.404939 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -704.636071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.636071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.636071 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -204.913 Base-Backbone interact. energy: -1.101 local terms energy: -241.732231 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -716.036429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.036429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.036429 (E_RNA) where: Base-Base interactions energy: -478.544 where: short stacking energy: -211.972 Base-Backbone interact. energy: -1.214 local terms energy: -236.278330 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -598.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242544 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -174.891 Base-Backbone interact. energy: -1.651 local terms energy: -208.963547 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -611.821047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821047 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -185.848 Base-Backbone interact. energy: -0.479 local terms energy: -212.283681 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -466.650651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.650651 (E_RNA) where: Base-Base interactions energy: -276.112 where: short stacking energy: -120.492 Base-Backbone interact. energy: -1.578 local terms energy: -188.960610 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -39.451 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -393.858393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.858393 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -121.767 Base-Backbone interact. energy: -2.242 local terms energy: -169.055962 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -247.644828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644828 (E_RNA) where: Base-Base interactions energy: -120.792 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.657 local terms energy: -126.195846 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -19.342 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -212.849374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.849374 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -58.197 Base-Backbone interact. energy: -1.598 local terms energy: -143.178932 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -28.835 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -246.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.566895 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -71.832 Base-Backbone interact. energy: 2.348 local terms energy: -125.119121 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.435 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -758.744411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.744411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.744411 (E_RNA) where: Base-Base interactions energy: -508.513 where: short stacking energy: -218.578 Base-Backbone interact. energy: -0.046 local terms energy: -250.184978 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -726.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.590258 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -217.974 Base-Backbone interact. energy: -1.679 local terms energy: -250.902591 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -69.393 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -644.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.570467 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -177.408 Base-Backbone interact. energy: -1.346 local terms energy: -221.779755 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -682.511614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.511614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.511614 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -194.664 Base-Backbone interact. energy: -3.163 local terms energy: -233.603950 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -625.638191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.638191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.638191 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -185.334 Base-Backbone interact. energy: 0.503 local terms energy: -213.923477 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -55.929 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -492.343254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.343254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343254 (E_RNA) where: Base-Base interactions energy: -304.529 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.244 local terms energy: -187.570593 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -371.831774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.831774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831774 (E_RNA) where: Base-Base interactions energy: -195.234 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.224 local terms energy: -176.373910 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -234.571026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.571026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.571026 (E_RNA) where: Base-Base interactions energy: -102.805 where: short stacking energy: -64.753 Base-Backbone interact. energy: 0.314 local terms energy: -132.079738 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -21.421 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -206.971966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.971966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.971966 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -54.957 Base-Backbone interact. energy: 0.601 local terms energy: -143.254291 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -22.695 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -226.941417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.941417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.941417 (E_RNA) where: Base-Base interactions energy: -81.600 where: short stacking energy: -58.104 Base-Backbone interact. energy: -1.938 local terms energy: -143.403720 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -1.791 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -753.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.112255 (E_RNA) where: Base-Base interactions energy: -502.082 where: short stacking energy: -215.204 Base-Backbone interact. energy: -1.202 local terms energy: -249.828569 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -715.676855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.676855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.676855 (E_RNA) where: Base-Base interactions energy: -472.577 where: short stacking energy: -204.840 Base-Backbone interact. energy: -1.035 local terms energy: -242.064793 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -62.796 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -660.390014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.390014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.390014 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -188.902 Base-Backbone interact. energy: -1.527 local terms energy: -234.282943 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -60.145 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -691.341943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.341943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.341943 (E_RNA) where: Base-Base interactions energy: -463.382 where: short stacking energy: -192.117 Base-Backbone interact. energy: 0.149 local terms energy: -228.108802 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -630.044681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.044681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.044681 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.546 local terms energy: -212.474473 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -53.210 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -499.954504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.954504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954504 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.358 local terms energy: -190.597959 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -41.860 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: 39 Temperature: 1.200000 Total energy: -357.377725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.377725 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -105.275 Base-Backbone interact. energy: -1.710 local terms energy: -153.036065 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -228.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.361181 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.196 local terms energy: -134.101803 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: 7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -212.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.339597 (E_RNA) where: Base-Base interactions energy: -75.394 where: short stacking energy: -62.558 Base-Backbone interact. energy: 1.330 local terms energy: -138.274768 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.136 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -205.913238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.913238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.913238 (E_RNA) where: Base-Base interactions energy: -75.691 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.801 local terms energy: -129.420947 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -752.611571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.611571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.611571 (E_RNA) where: Base-Base interactions energy: -494.500 where: short stacking energy: -220.833 Base-Backbone interact. energy: -0.606 local terms energy: -257.505375 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -74.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -717.572931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.572931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.572931 (E_RNA) where: Base-Base interactions energy: -483.271 where: short stacking energy: -214.226 Base-Backbone interact. energy: -1.570 local terms energy: -232.731374 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -59.291 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: 40 Temperature: 1.000000 Total energy: -723.143086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.143086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.143086 (E_RNA) where: Base-Base interactions energy: -498.910 where: short stacking energy: -206.629 Base-Backbone interact. energy: -0.045 local terms energy: -224.188372 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -624.645433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.645433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.645433 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -182.094 Base-Backbone interact. energy: -0.139 local terms energy: -213.415256 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -621.482991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.482991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.482991 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -187.278 Base-Backbone interact. energy: -1.446 local terms energy: -220.090176 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -57.321 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -482.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.483256 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -157.283 Base-Backbone interact. energy: 2.186 local terms energy: -183.945748 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -380.071599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.071599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.071599 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.673 local terms energy: -180.177354 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -25.242 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -218.273664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.273664 (E_RNA) where: Base-Base interactions energy: -72.569 where: short stacking energy: -63.652 Base-Backbone interact. energy: 4.357 local terms energy: -150.062098 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -220.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.353919 (E_RNA) where: Base-Base interactions energy: -81.104 where: short stacking energy: -62.217 Base-Backbone interact. energy: -1.661 local terms energy: -137.589184 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -26.944 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -186.940396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.940396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.940396 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -57.341 Base-Backbone interact. energy: -2.697 local terms energy: -107.455429 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -757.760088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.760088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.760088 (E_RNA) where: Base-Base interactions energy: -508.072 where: short stacking energy: -224.116 Base-Backbone interact. energy: -1.396 local terms energy: -248.292358 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -711.835005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.835005 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -220.892 Base-Backbone interact. energy: -2.691 local terms energy: -234.107636 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -723.605429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.605429 (E_RNA) where: Base-Base interactions energy: -497.686 where: short stacking energy: -216.456 Base-Backbone interact. energy: -2.064 local terms energy: -223.854863 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -633.793120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.793120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.793120 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.689 local terms energy: -234.517025 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -624.640059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640059 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.979 local terms energy: -209.027697 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -58.541 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: 41 Temperature: 1.150000 Total energy: -486.745146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.745146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.745146 (E_RNA) where: Base-Base interactions energy: -311.643 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.394 local terms energy: -174.708489 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -403.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.100324 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -131.012 Base-Backbone interact. energy: -1.423 local terms energy: -154.252180 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -254.113760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.113760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.113760 (E_RNA) where: Base-Base interactions energy: -129.843 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.279 local terms energy: -123.991684 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: 2.846 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -198.617945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.617945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.617945 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.837 local terms energy: -133.438943 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: 7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -187.958499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.958499 (E_RNA) where: Base-Base interactions energy: -56.505 where: short stacking energy: -43.079 Base-Backbone interact. energy: -1.743 local terms energy: -129.710916 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: 11.130 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -753.819623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.819623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.819623 (E_RNA) where: Base-Base interactions energy: -495.821 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.565 local terms energy: -256.433449 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -73.135 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -726.743513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.743513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.743513 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.268 local terms energy: -247.782277 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -725.434267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434267 (E_RNA) where: Base-Base interactions energy: -493.576 where: short stacking energy: -212.683 Base-Backbone interact. energy: 0.508 local terms energy: -232.366098 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -619.155777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.155777 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -189.261 Base-Backbone interact. energy: -2.000 local terms energy: -217.028731 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -566.188788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188788 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -169.441 Base-Backbone interact. energy: -2.161 local terms energy: -185.863541 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -494.098222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098222 (E_RNA) where: Base-Base interactions energy: -293.630 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.346 local terms energy: -200.122675 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -42.400 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: 42 Temperature: 1.200000 Total energy: -371.452365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.452365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452365 (E_RNA) where: Base-Base interactions energy: -225.847 where: short stacking energy: -104.785 Base-Backbone interact. energy: 1.923 local terms energy: -147.528649 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -288.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858732 (E_RNA) where: Base-Base interactions energy: -146.103 where: short stacking energy: -98.444 Base-Backbone interact. energy: -1.103 local terms energy: -141.653302 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -13.619 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -197.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697314 (E_RNA) where: Base-Base interactions energy: -70.261 where: short stacking energy: -62.106 Base-Backbone interact. energy: -1.155 local terms energy: -126.281576 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -186.655917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.655917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.655917 (E_RNA) where: Base-Base interactions energy: -56.500 where: short stacking energy: -37.575 Base-Backbone interact. energy: -1.008 local terms energy: -129.147815 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: 4.440 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -775.093246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.093246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.093246 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -220.993 Base-Backbone interact. energy: -2.261 local terms energy: -242.298511 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -737.604759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.604759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.604759 (E_RNA) where: Base-Base interactions energy: -504.439 where: short stacking energy: -227.722 Base-Backbone interact. energy: -0.311 local terms energy: -232.855032 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -725.130569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.130569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.130569 (E_RNA) where: Base-Base interactions energy: -486.381 where: short stacking energy: -226.929 Base-Backbone interact. energy: -0.238 local terms energy: -238.512281 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -68.086 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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -637.322751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.322751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322751 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -197.262 Base-Backbone interact. energy: -0.463 local terms energy: -211.736922 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -562.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418783 (E_RNA) where: Base-Base interactions energy: -365.386 where: short stacking energy: -169.565 Base-Backbone interact. energy: 0.248 local terms energy: -197.280349 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -510.961608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961608 (E_RNA) where: Base-Base interactions energy: -327.771 where: short stacking energy: -148.852 Base-Backbone interact. energy: 1.057 local terms energy: -184.247530 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -354.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330562 (E_RNA) where: Base-Base interactions energy: -189.800 where: short stacking energy: -97.962 Base-Backbone interact. energy: 1.108 local terms energy: -165.638856 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -13.664 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -230.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.859122 (E_RNA) where: Base-Base interactions energy: -111.151 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.851 local terms energy: -118.857206 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -14.227 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: 43 Temperature: 1.300000 Total energy: -280.028724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.028724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.028724 (E_RNA) where: Base-Base interactions energy: -125.043 where: short stacking energy: -79.478 Base-Backbone interact. energy: 0.656 local terms energy: -155.642388 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -7.706 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -215.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.664926 (E_RNA) where: Base-Base interactions energy: -88.776 where: short stacking energy: -50.918 Base-Backbone interact. energy: 1.579 local terms energy: -128.467774 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -28.115 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -751.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.506094 (E_RNA) where: Base-Base interactions energy: -503.915 where: short stacking energy: -225.066 Base-Backbone interact. energy: -0.079 local terms energy: -247.512554 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -730.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.763246 (E_RNA) where: Base-Base interactions energy: -491.517 where: short stacking energy: -204.794 Base-Backbone interact. energy: 2.826 local terms energy: -242.072500 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -695.643447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.643447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.643447 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -219.862 Base-Backbone interact. energy: 0.151 local terms energy: -234.874642 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -65.766 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -628.104471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.104471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.104471 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.622 local terms energy: -215.148487 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -578.827398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827398 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.709 local terms energy: -203.643615 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -543.459131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.459131 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.463 local terms energy: -192.907390 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -396.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.456546 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.452 local terms energy: -188.250434 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -257.361663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.361663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.361663 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -80.886 Base-Backbone interact. energy: 0.763 local terms energy: -144.503602 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -3.928 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -298.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.800714 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -82.937 Base-Backbone interact. energy: 2.160 local terms energy: -124.640809 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.117 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -198.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.966612 (E_RNA) where: Base-Base interactions energy: -82.783 where: short stacking energy: -52.995 Base-Backbone interact. energy: 0.383 local terms energy: -116.566776 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -762.510320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.510320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.510320 (E_RNA) where: Base-Base interactions energy: -513.360 where: short stacking energy: -219.005 Base-Backbone interact. energy: 0.679 local terms energy: -249.829181 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -68.606 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -731.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.315564 (E_RNA) where: Base-Base interactions energy: -480.659 where: short stacking energy: -205.532 Base-Backbone interact. energy: -0.806 local terms energy: -249.851113 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -66.343 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -682.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.761697 (E_RNA) where: Base-Base interactions energy: -461.064 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.418 local terms energy: -221.278878 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -556.986678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986678 (E_RNA) where: Base-Base interactions energy: -343.087 where: short stacking energy: -178.538 Base-Backbone interact. energy: -0.539 local terms energy: -213.360720 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -594.343367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343367 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -168.556 Base-Backbone interact. energy: 5.873 local terms energy: -211.170505 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -510.831984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831984 (E_RNA) where: Base-Base interactions energy: -313.613 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.701 local terms energy: -196.517611 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -406.854088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.854088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.854088 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -120.760 Base-Backbone interact. energy: 8.643 local terms energy: -174.239422 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -27.860 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -349.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.048916 (E_RNA) where: Base-Base interactions energy: -207.654 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.679 local terms energy: -140.715855 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -258.462842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.462842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.462842 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -76.802 Base-Backbone interact. energy: -1.869 local terms energy: -138.578433 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -203.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374523 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.443 local terms energy: -130.765815 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -20.738 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -758.712620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.712620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712620 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -213.367 Base-Backbone interact. energy: 0.215 local terms energy: -245.246626 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -73.586 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -727.834674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.834674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.834674 (E_RNA) where: Base-Base interactions energy: -499.423 where: short stacking energy: -199.821 Base-Backbone interact. energy: -0.728 local terms energy: -227.683262 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -56.926 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -681.435586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.435586 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -192.960 Base-Backbone interact. energy: 0.213 local terms energy: -229.107884 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -588.077397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077397 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -181.916 Base-Backbone interact. energy: -1.720 local terms energy: -219.626690 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -558.074527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074527 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.826 local terms energy: -206.429507 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -455.563368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.563368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.563368 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -155.422 Base-Backbone interact. energy: 1.533 local terms energy: -202.341004 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -406.032940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.032940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.032940 (E_RNA) where: Base-Base interactions energy: -235.244 where: short stacking energy: -119.291 Base-Backbone interact. energy: 0.324 local terms energy: -171.113177 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -348.429664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.429664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.429664 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -91.382 Base-Backbone interact. energy: -1.202 local terms energy: -164.340257 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -198.089383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.089383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.089383 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -58.336 Base-Backbone interact. energy: -1.297 local terms energy: -130.265799 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -199.735362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.735362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.735362 (E_RNA) where: Base-Base interactions energy: -75.028 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.995 local terms energy: -123.711426 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.642 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -754.455828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.455828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.455828 (E_RNA) where: Base-Base interactions energy: -513.025 where: short stacking energy: -225.498 Base-Backbone interact. energy: -0.693 local terms energy: -240.737896 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -728.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.198865 (E_RNA) where: Base-Base interactions energy: -509.588 where: short stacking energy: -213.176 Base-Backbone interact. energy: -2.177 local terms energy: -216.433070 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -683.323629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.323629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.323629 (E_RNA) where: Base-Base interactions energy: -459.742 where: short stacking energy: -220.879 Base-Backbone interact. energy: -0.120 local terms energy: -223.461330 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -605.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571820 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -178.849 Base-Backbone interact. energy: -1.091 local terms energy: -212.775567 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -53.470 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: 47 Temperature: 1.100000 Total energy: -577.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919960 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.820 local terms energy: -201.811268 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -454.549600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.549600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549600 (E_RNA) where: Base-Base interactions energy: -276.832 where: short stacking energy: -161.780 Base-Backbone interact. energy: 1.276 local terms energy: -178.993685 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -31.962 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -366.466864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.466864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.466864 (E_RNA) where: Base-Base interactions energy: -210.193 where: short stacking energy: -102.933 Base-Backbone interact. energy: 0.236 local terms energy: -156.510200 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -358.186666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.186666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.186666 (E_RNA) where: Base-Base interactions energy: -190.937 where: short stacking energy: -102.967 Base-Backbone interact. energy: 3.765 local terms energy: -171.014363 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -201.262113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.262113 (E_RNA) where: Base-Base interactions energy: -80.652 where: short stacking energy: -67.441 Base-Backbone interact. energy: -1.085 local terms energy: -119.525876 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -223.738088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738088 (E_RNA) where: Base-Base interactions energy: -98.569 where: short stacking energy: -66.217 Base-Backbone interact. energy: 1.696 local terms energy: -126.864766 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -762.377386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.377386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.377386 (E_RNA) where: Base-Base interactions energy: -515.815 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.384 local terms energy: -246.177903 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -68.765 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -730.053067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.053067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.053067 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -209.920 Base-Backbone interact. energy: 6.010 local terms energy: -231.819177 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -58.730 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -677.224332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.224332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.224332 (E_RNA) where: Base-Base interactions energy: -462.305 where: short stacking energy: -205.940 Base-Backbone interact. energy: -0.521 local terms energy: -214.398662 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -591.394961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394961 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -160.531 Base-Backbone interact. energy: -1.552 local terms energy: -220.005163 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -579.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830097 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -177.887 Base-Backbone interact. energy: 2.013 local terms energy: -207.065595 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -478.810250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810250 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.161 local terms energy: -190.603713 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -391.312083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.312083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.312083 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.480 local terms energy: -170.794822 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -371.820919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.820919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.820919 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -102.475 Base-Backbone interact. energy: 2.455 local terms energy: -176.504740 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -216.144429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.144429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.144429 (E_RNA) where: Base-Base interactions energy: -101.880 where: short stacking energy: -77.391 Base-Backbone interact. energy: 0.490 local terms energy: -114.754205 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -188.789588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.789588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789588 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.847 local terms energy: -102.263466 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: 11.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -756.131134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.131134 (E_RNA) where: Base-Base interactions energy: -497.436 where: short stacking energy: -211.644 Base-Backbone interact. energy: -1.221 local terms energy: -257.474556 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -738.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.795747 (E_RNA) where: Base-Base interactions energy: -515.132 where: short stacking energy: -205.847 Base-Backbone interact. energy: -1.381 local terms energy: -222.282674 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -61.604 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -655.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.538218 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -192.861 Base-Backbone interact. energy: -1.060 local terms energy: -221.085820 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -670.458030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.458030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.458030 (E_RNA) where: Base-Base interactions energy: -450.472 where: short stacking energy: -209.158 Base-Backbone interact. energy: -0.507 local terms energy: -219.478312 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -59.945 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -563.304935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304935 (E_RNA) where: Base-Base interactions energy: -358.158 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.106 local terms energy: -205.041537 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -466.000271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.000271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000271 (E_RNA) where: Base-Base interactions energy: -293.618 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.955 local terms energy: -171.426415 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -385.600666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600666 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.409 local terms energy: -177.140419 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -370.617783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.617783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.617783 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.687 local terms energy: -156.905282 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -252.850953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.850953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.850953 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -81.978 Base-Backbone interact. energy: 1.948 local terms energy: -116.409163 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -4.731 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -197.632367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.632367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.632367 (E_RNA) where: Base-Base interactions energy: -63.362 where: short stacking energy: -48.091 Base-Backbone interact. energy: -1.967 local terms energy: -132.303130 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -766.271106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.271106 (E_RNA) where: Base-Base interactions energy: -517.960 where: short stacking energy: -232.646 Base-Backbone interact. energy: 0.175 local terms energy: -248.486454 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -743.131840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.131840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.131840 (E_RNA) where: Base-Base interactions energy: -504.312 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.239 local terms energy: -238.580789 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -60.604 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -686.383647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.383647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.383647 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.196 local terms energy: -242.077960 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -672.378126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.378126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.378126 (E_RNA) where: Base-Base interactions energy: -450.651 where: short stacking energy: -196.778 Base-Backbone interact. energy: -0.733 local terms energy: -220.994110 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -58.433 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -566.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341299 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -171.079 Base-Backbone interact. energy: -1.878 local terms energy: -213.310547 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -466.273192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.273192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.273192 (E_RNA) where: Base-Base interactions energy: -294.225 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.588 local terms energy: -171.460937 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -409.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.061953 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -106.146 Base-Backbone interact. energy: -1.115 local terms energy: -170.198602 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -366.438090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.438090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.438090 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.569 local terms energy: -175.214173 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -212.472743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.472743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.472743 (E_RNA) where: Base-Base interactions energy: -76.011 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.715 local terms energy: -135.746799 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.306 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -200.424457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.424457 (E_RNA) where: Base-Base interactions energy: -57.434 where: short stacking energy: -49.130 Base-Backbone interact. energy: 0.607 local terms energy: -143.597256 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: 7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -755.135642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.135642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.135642 (E_RNA) where: Base-Base interactions energy: -511.957 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.025 local terms energy: -243.154339 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -709.025999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.025999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.025999 (E_RNA) where: Base-Base interactions energy: -475.133 where: short stacking energy: -227.050 Base-Backbone interact. energy: 0.470 local terms energy: -234.362759 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -73.503 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -717.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.166178 (E_RNA) where: Base-Base interactions energy: -512.170 where: short stacking energy: -201.363 Base-Backbone interact. energy: -0.386 local terms energy: -204.609289 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.208 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -656.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.135747 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -189.192 Base-Backbone interact. energy: 0.298 local terms energy: -224.494281 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -67.894 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -568.389093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389093 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.548 local terms energy: -205.327795 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -488.324204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324204 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.648 local terms energy: -198.564068 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -388.185561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.185561 (E_RNA) where: Base-Base interactions energy: -223.484 where: short stacking energy: -111.063 Base-Backbone interact. energy: -2.394 local terms energy: -162.307824 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -12.367 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -349.534372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.534372 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -80.934 Base-Backbone interact. energy: -1.780 local terms energy: -145.543469 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -197.300265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.300265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.300265 (E_RNA) where: Base-Base interactions energy: -74.945 where: short stacking energy: -60.471 Base-Backbone interact. energy: -2.602 local terms energy: -119.753877 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -232.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.930159 (E_RNA) where: Base-Base interactions energy: -88.158 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.778 local terms energy: -143.994540 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -764.888349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.888349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.888349 (E_RNA) where: Base-Base interactions energy: -512.103 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.267 local terms energy: -252.518343 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -705.406843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.406843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.406843 (E_RNA) where: Base-Base interactions energy: -462.388 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.879 local terms energy: -242.140369 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -66.050 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -714.170431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.170431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.170431 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -206.285 Base-Backbone interact. energy: -1.003 local terms energy: -216.028518 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -629.890670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.890670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.890670 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -195.609 Base-Backbone interact. energy: 0.230 local terms energy: -222.618338 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -523.508502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508502 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.993 local terms energy: -184.501745 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -477.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.319857 (E_RNA) where: Base-Base interactions energy: -285.098 where: short stacking energy: -150.034 Base-Backbone interact. energy: 0.770 local terms energy: -192.991973 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -385.109243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109243 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.616 local terms energy: -166.456168 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -350.999704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.999704 (E_RNA) where: Base-Base interactions energy: -182.040 where: short stacking energy: -89.563 Base-Backbone interact. energy: 1.434 local terms energy: -170.394334 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -11.266 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -221.888198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.888198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.888198 (E_RNA) where: Base-Base interactions energy: -78.291 where: short stacking energy: -75.444 Base-Backbone interact. energy: -0.937 local terms energy: -142.660189 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -2.718 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -200.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.834554 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -37.006 Base-Backbone interact. energy: 0.858 local terms energy: -131.985590 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: 8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -749.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.166859 (E_RNA) where: Base-Base interactions energy: -499.447 where: short stacking energy: -214.094 Base-Backbone interact. energy: -0.690 local terms energy: -249.029428 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -73.368 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -732.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.717089 (E_RNA) where: Base-Base interactions energy: -514.310 where: short stacking energy: -221.169 Base-Backbone interact. energy: 1.244 local terms energy: -219.650900 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -691.057175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.057175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.057175 (E_RNA) where: Base-Base interactions energy: -454.030 where: short stacking energy: -224.421 Base-Backbone interact. energy: -0.161 local terms energy: -236.866041 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -642.494829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.494829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.494829 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -184.249 Base-Backbone interact. energy: -1.488 local terms energy: -230.687439 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -61.866 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -551.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409281 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.854 local terms energy: -204.871743 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -473.799587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.799587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.799587 (E_RNA) where: Base-Base interactions energy: -275.773 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.467 local terms energy: -197.559578 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -418.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274116 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -135.462 Base-Backbone interact. energy: -1.102 local terms energy: -161.627671 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -362.043953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.043953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.043953 (E_RNA) where: Base-Base interactions energy: -216.683 where: short stacking energy: -108.110 Base-Backbone interact. energy: 0.346 local terms energy: -145.706264 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -224.050460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.050460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.050460 (E_RNA) where: Base-Base interactions energy: -89.564 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.996 local terms energy: -133.490291 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -18.892 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -201.100835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.100835 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -51.026 Base-Backbone interact. energy: -1.548 local terms energy: -137.324285 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: 8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -761.493106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.493106 (E_RNA) where: Base-Base interactions energy: -498.358 where: short stacking energy: -225.496 Base-Backbone interact. energy: -0.804 local terms energy: -262.331647 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -75.257 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -719.227684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.227684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.227684 (E_RNA) where: Base-Base interactions energy: -494.230 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.488 local terms energy: -224.509789 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -57.541 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -683.593577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.593577 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -204.909 Base-Backbone interact. energy: -1.138 local terms energy: -236.424144 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -634.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.468717 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -190.673 Base-Backbone interact. energy: -1.086 local terms energy: -214.884046 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -552.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066346 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.710 local terms energy: -204.736747 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -56.144 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -501.294287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294287 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.325 local terms energy: -197.351532 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -371.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.206923 (E_RNA) where: Base-Base interactions energy: -200.660 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.415 local terms energy: -170.132320 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -388.455241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455241 (E_RNA) where: Base-Base interactions energy: -215.261 where: short stacking energy: -104.543 Base-Backbone interact. energy: -1.384 local terms energy: -171.809398 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -229.727032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.727032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.727032 (E_RNA) where: Base-Base interactions energy: -116.455 where: short stacking energy: -70.664 Base-Backbone interact. energy: 2.322 local terms energy: -115.594468 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -233.167914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167914 (E_RNA) where: Base-Base interactions energy: -97.241 where: short stacking energy: -89.201 Base-Backbone interact. energy: -1.063 local terms energy: -134.864525 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -7.149 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -761.653837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.653837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.653837 (E_RNA) where: Base-Base interactions energy: -501.997 where: short stacking energy: -223.445 Base-Backbone interact. energy: -0.876 local terms energy: -258.781530 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -69.142 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -709.322218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.322218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.322218 (E_RNA) where: Base-Base interactions energy: -453.920 where: short stacking energy: -213.523 Base-Backbone interact. energy: -0.451 local terms energy: -254.951602 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -705.674120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.674120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.674120 (E_RNA) where: Base-Base interactions energy: -467.511 where: short stacking energy: -203.465 Base-Backbone interact. energy: -0.564 local terms energy: -237.599582 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -652.829633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.829633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.829633 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -206.929 Base-Backbone interact. energy: -0.389 local terms energy: -214.685166 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -560.955028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.955028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955028 (E_RNA) where: Base-Base interactions energy: -358.331 where: short stacking energy: -169.167 Base-Backbone interact. energy: 0.720 local terms energy: -203.344300 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -54.014 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -543.375325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375325 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.613 local terms energy: -190.579512 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -409.220088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.220088 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.758 local terms energy: -153.161663 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -393.065313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.065313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.065313 (E_RNA) where: Base-Base interactions energy: -221.777 where: short stacking energy: -97.550 Base-Backbone interact. energy: 3.661 local terms energy: -174.949733 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -229.474979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.474979 (E_RNA) where: Base-Base interactions energy: -113.678 where: short stacking energy: -65.936 Base-Backbone interact. energy: 1.051 local terms energy: -116.847858 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -212.334386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.334386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.334386 (E_RNA) where: Base-Base interactions energy: -94.325 where: short stacking energy: -59.828 Base-Backbone interact. energy: 0.823 local terms energy: -118.833100 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.589 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -760.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.557972 (E_RNA) where: Base-Base interactions energy: -503.413 where: short stacking energy: -229.041 Base-Backbone interact. energy: -2.007 local terms energy: -255.137217 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -725.964577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.964577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.964577 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -211.456 Base-Backbone interact. energy: 1.102 local terms energy: -259.075761 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -716.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.346498 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -212.699 Base-Backbone interact. energy: -0.737 local terms energy: -215.578083 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -62.825 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -627.809453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.809453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809453 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.251 local terms energy: -222.346890 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -56.420 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -562.188068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188068 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -176.576 Base-Backbone interact. energy: -1.688 local terms energy: -216.131298 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -538.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807086 (E_RNA) where: Base-Base interactions energy: -323.884 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.414 local terms energy: -214.508965 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -417.699147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.699147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.699147 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.171 local terms energy: -162.863607 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -353.528425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.528425 (E_RNA) where: Base-Base interactions energy: -189.971 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.159 local terms energy: -163.398451 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -207.470411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.470411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.470411 (E_RNA) where: Base-Base interactions energy: -72.110 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.159 local terms energy: -135.201488 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: 10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -203.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.687090 (E_RNA) where: Base-Base interactions energy: -74.230 where: short stacking energy: -59.797 Base-Backbone interact. energy: 2.071 local terms energy: -131.528579 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -19.687 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -756.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.324716 (E_RNA) where: Base-Base interactions energy: -505.502 where: short stacking energy: -222.050 Base-Backbone interact. energy: -1.703 local terms energy: -249.118878 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -71.487 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: 57 Temperature: 0.950000 Total energy: -708.459988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.459988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.459988 (E_RNA) where: Base-Base interactions energy: -464.750 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.327 local terms energy: -243.383287 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -702.391927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.391927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.391927 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -213.133 Base-Backbone interact. energy: -1.791 local terms energy: -230.121409 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -671.014402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.014402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.014402 (E_RNA) where: Base-Base interactions energy: -456.791 where: short stacking energy: -205.257 Base-Backbone interact. energy: 3.287 local terms energy: -217.510670 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -545.330555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330555 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -160.545 Base-Backbone interact. energy: -1.454 local terms energy: -205.341633 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -521.900165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900165 (E_RNA) where: Base-Base interactions energy: -340.358 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.722 local terms energy: -180.820151 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -396.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.081489 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.518 local terms energy: -172.015425 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -358.380498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.380498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.380498 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -106.302 Base-Backbone interact. energy: -2.390 local terms energy: -151.444195 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -12.922 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: 57 Temperature: 1.300000 Total energy: -203.856409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.856409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.856409 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.621 local terms energy: -134.195074 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -11.566 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -200.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751043 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.357 local terms energy: -143.950889 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -757.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.609364 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -220.392 Base-Backbone interact. energy: -1.336 local terms energy: -247.100319 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -69.303 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -719.630310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.630310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.630310 (E_RNA) where: Base-Base interactions energy: -477.034 where: short stacking energy: -216.370 Base-Backbone interact. energy: -0.358 local terms energy: -242.237982 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -720.794238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.794238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.794238 (E_RNA) where: Base-Base interactions energy: -469.657 where: short stacking energy: -205.473 Base-Backbone interact. energy: -1.680 local terms energy: -249.457367 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -676.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.206589 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -203.862 Base-Backbone interact. energy: -0.982 local terms energy: -230.212220 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -562.071574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071574 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.557 local terms energy: -202.662640 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.674907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674907 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -149.858 Base-Backbone interact. energy: -1.292 local terms energy: -198.441646 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -388.106667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.106667 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -114.873 Base-Backbone interact. energy: 0.374 local terms energy: -166.359557 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -368.847345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.847345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.847345 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -91.373 Base-Backbone interact. energy: -2.428 local terms energy: -149.733798 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -202.249587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.249587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.249587 (E_RNA) where: Base-Base interactions energy: -82.936 where: short stacking energy: -57.209 Base-Backbone interact. energy: 0.381 local terms energy: -119.694478 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -222.591700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.591700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.591700 (E_RNA) where: Base-Base interactions energy: -74.497 where: short stacking energy: -70.010 Base-Backbone interact. energy: 0.011 local terms energy: -148.105688 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -762.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.328483 (E_RNA) where: Base-Base interactions energy: -498.904 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.318 local terms energy: -263.106554 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -72.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -713.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.587027 (E_RNA) where: Base-Base interactions energy: -472.663 where: short stacking energy: -221.219 Base-Backbone interact. energy: -1.450 local terms energy: -239.473296 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -725.661834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.661834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.661834 (E_RNA) where: Base-Base interactions energy: -510.516 where: short stacking energy: -206.289 Base-Backbone interact. energy: -1.743 local terms energy: -213.403291 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -639.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.879645 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -202.715 Base-Backbone interact. energy: 2.291 local terms energy: -221.432392 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -57.953 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -565.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255091 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.701 local terms energy: -203.133808 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -47.192 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -518.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.722986 (E_RNA) where: Base-Base interactions energy: -325.840 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.303 local terms energy: -193.185083 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -417.582669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.582669 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -118.358 Base-Backbone interact. energy: 1.119 local terms energy: -177.603686 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -26.900 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -363.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240874 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -91.465 Base-Backbone interact. energy: 0.283 local terms energy: -160.353856 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -17.858 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -203.193582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.193582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.193582 (E_RNA) where: Base-Base interactions energy: -76.373 where: short stacking energy: -71.802 Base-Backbone interact. energy: -1.036 local terms energy: -125.783885 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -183.888276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.888276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.888276 (E_RNA) where: Base-Base interactions energy: -56.922 where: short stacking energy: -44.818 Base-Backbone interact. energy: 0.414 local terms energy: -127.379882 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.385 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -751.849395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.849395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.849395 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -212.094 Base-Backbone interact. energy: -0.060 local terms energy: -243.356748 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -714.638442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.638442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638442 (E_RNA) where: Base-Base interactions energy: -468.667 where: short stacking energy: -208.149 Base-Backbone interact. energy: -0.755 local terms energy: -245.216727 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -69.255 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -716.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.356432 (E_RNA) where: Base-Base interactions energy: -505.808 where: short stacking energy: -200.429 Base-Backbone interact. energy: -0.190 local terms energy: -210.358733 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -636.145488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.145488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.145488 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.772 local terms energy: -208.235536 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -522.571252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571252 (E_RNA) where: Base-Base interactions energy: -330.500 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.414 local terms energy: -191.657453 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -538.417307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417307 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.733 local terms energy: -201.476780 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -373.022631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.022631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.022631 (E_RNA) where: Base-Base interactions energy: -201.002 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.066 local terms energy: -171.954559 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -23.941 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -352.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.524392 (E_RNA) where: Base-Base interactions energy: -207.468 where: short stacking energy: -101.629 Base-Backbone interact. energy: -1.049 local terms energy: -144.007827 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -217.833595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.833595 (E_RNA) where: Base-Base interactions energy: -72.445 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.781 local terms energy: -144.607912 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: 3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -219.231338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.231338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.231338 (E_RNA) where: Base-Base interactions energy: -83.632 where: short stacking energy: -69.043 Base-Backbone interact. energy: 1.836 local terms energy: -137.434645 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -749.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.524135 (E_RNA) where: Base-Base interactions energy: -500.246 where: short stacking energy: -227.603 Base-Backbone interact. energy: -1.437 local terms energy: -247.841047 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -731.361104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.361104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.361104 (E_RNA) where: Base-Base interactions energy: -512.209 where: short stacking energy: -204.750 Base-Backbone interact. energy: -0.033 local terms energy: -219.118685 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -697.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.291434 (E_RNA) where: Base-Base interactions energy: -475.353 where: short stacking energy: -203.861 Base-Backbone interact. energy: -0.276 local terms energy: -221.662006 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -623.009009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.009009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.009009 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -199.957 Base-Backbone interact. energy: 0.078 local terms energy: -210.112462 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -544.389869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389869 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -168.784 Base-Backbone interact. energy: -2.975 local terms energy: -212.386884 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -506.801630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.801630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801630 (E_RNA) where: Base-Base interactions energy: -301.833 where: short stacking energy: -148.937 Base-Backbone interact. energy: 0.106 local terms energy: -205.074721 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -380.687508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.687508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.687508 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -111.557 Base-Backbone interact. energy: 0.218 local terms energy: -175.024573 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -17.817 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -333.686863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686863 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.820 local terms energy: -171.622135 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -231.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.555186 (E_RNA) where: Base-Base interactions energy: -91.978 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.957 local terms energy: -138.620507 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -4.401 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -198.711215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.711215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.711215 (E_RNA) where: Base-Base interactions energy: -61.259 where: short stacking energy: -54.326 Base-Backbone interact. energy: -1.419 local terms energy: -136.033555 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -753.182154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.182154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.182154 (E_RNA) where: Base-Base interactions energy: -518.249 where: short stacking energy: -221.687 Base-Backbone interact. energy: -0.667 local terms energy: -234.266177 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -719.578396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.578396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.578396 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -198.925 Base-Backbone interact. energy: -1.205 local terms energy: -229.880668 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -61.785 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -726.334127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.334127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.334127 (E_RNA) where: Base-Base interactions energy: -502.651 where: short stacking energy: -213.480 Base-Backbone interact. energy: -0.187 local terms energy: -223.496173 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -69.630 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -632.545740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545740 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -185.217 Base-Backbone interact. energy: 1.816 local terms energy: -216.180842 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -542.987133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987133 (E_RNA) where: Base-Base interactions energy: -321.639 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.099 local terms energy: -221.249245 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -538.678834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.678834 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -164.139 Base-Backbone interact. energy: -1.087 local terms energy: -208.836996 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -343.870763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870763 (E_RNA) where: Base-Base interactions energy: -193.588 where: short stacking energy: -95.782 Base-Backbone interact. energy: 2.280 local terms energy: -152.562703 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -7.145 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -363.107726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.107726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.107726 (E_RNA) where: Base-Base interactions energy: -203.765 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.635 local terms energy: -158.708210 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -209.517445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.517445 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -66.950 Base-Backbone interact. energy: 1.798 local terms energy: -134.654145 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -17.336 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -229.984123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.984123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.984123 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -71.712 Base-Backbone interact. energy: 0.467 local terms energy: -137.983763 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -747.911029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.911029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.911029 (E_RNA) where: Base-Base interactions energy: -493.760 where: short stacking energy: -215.890 Base-Backbone interact. energy: -0.169 local terms energy: -253.982248 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -768.556515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.556515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.556515 (E_RNA) where: Base-Base interactions energy: -520.514 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.294 local terms energy: -247.748027 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -77.965 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -696.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.145429 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -181.017 Base-Backbone interact. energy: -1.483 local terms energy: -226.452742 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -661.631353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.631353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.631353 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -200.505 Base-Backbone interact. energy: -1.285 local terms energy: -222.974354 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -521.195880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195880 (E_RNA) where: Base-Base interactions energy: -313.998 where: short stacking energy: -152.163 Base-Backbone interact. energy: -1.451 local terms energy: -205.746263 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -49.446 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: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -525.731758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.731758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731758 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -170.868 Base-Backbone interact. energy: 3.326 local terms energy: -183.093178 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -352.228968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228968 (E_RNA) where: Base-Base interactions energy: -188.021 where: short stacking energy: -100.933 Base-Backbone interact. energy: -1.591 local terms energy: -162.617661 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -365.230497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230497 (E_RNA) where: Base-Base interactions energy: -211.155 where: short stacking energy: -108.808 Base-Backbone interact. energy: 1.543 local terms energy: -155.619211 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -208.923083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.923083 (E_RNA) where: Base-Base interactions energy: -78.417 where: short stacking energy: -70.012 Base-Backbone interact. energy: 2.926 local terms energy: -133.432221 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -191.226135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226135 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.011 local terms energy: -122.787460 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -790.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.151254 (E_RNA) where: Base-Base interactions energy: -526.992 where: short stacking energy: -232.437 Base-Backbone interact. energy: 0.689 local terms energy: -263.848177 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -737.051306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.051306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.051306 (E_RNA) where: Base-Base interactions energy: -494.157 where: short stacking energy: -217.616 Base-Backbone interact. energy: -0.949 local terms energy: -241.944995 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -702.674827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674827 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -227.136 Base-Backbone interact. energy: -0.073 local terms energy: -235.688488 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -67.524 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -696.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.939902 (E_RNA) where: Base-Base interactions energy: -466.401 where: short stacking energy: -194.546 Base-Backbone interact. energy: 0.507 local terms energy: -231.046689 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -525.138105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.138105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138105 (E_RNA) where: Base-Base interactions energy: -331.190 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.249 local terms energy: -193.698949 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -514.179940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179940 (E_RNA) where: Base-Base interactions energy: -311.871 where: short stacking energy: -152.790 Base-Backbone interact. energy: -1.230 local terms energy: -201.078420 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -393.397858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.397858 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -119.642 Base-Backbone interact. energy: 0.547 local terms energy: -186.471731 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -365.383100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.383100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.383100 (E_RNA) where: Base-Base interactions energy: -188.654 where: short stacking energy: -102.134 Base-Backbone interact. energy: 0.384 local terms energy: -177.112662 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -211.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.341407 (E_RNA) where: Base-Base interactions energy: -73.946 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.169 local terms energy: -137.226635 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -192.830493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.830493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.830493 (E_RNA) where: Base-Base interactions energy: -56.807 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.964 local terms energy: -135.060027 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -11.478 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -773.887069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.887069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.887069 (E_RNA) where: Base-Base interactions energy: -534.079 where: short stacking energy: -229.860 Base-Backbone interact. energy: -0.841 local terms energy: -238.967675 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -80.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -749.481555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.481555 (E_RNA) where: Base-Base interactions energy: -503.481 where: short stacking energy: -218.525 Base-Backbone interact. energy: 0.154 local terms energy: -246.154188 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -674.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347922 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -209.265 Base-Backbone interact. energy: -0.079 local terms energy: -227.817999 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -700.301450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.301450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.301450 (E_RNA) where: Base-Base interactions energy: -481.134 where: short stacking energy: -213.805 Base-Backbone interact. energy: -0.270 local terms energy: -218.897611 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -516.161478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161478 (E_RNA) where: Base-Base interactions energy: -316.004 where: short stacking energy: -160.140 Base-Backbone interact. energy: -1.132 local terms energy: -199.025589 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -467.927323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.927323 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -151.846 Base-Backbone interact. energy: 0.695 local terms energy: -182.880258 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -382.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.134111 (E_RNA) where: Base-Base interactions energy: -211.247 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.476 local terms energy: -170.411550 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -359.188606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.188606 (E_RNA) where: Base-Base interactions energy: -204.430 where: short stacking energy: -115.044 Base-Backbone interact. energy: -0.566 local terms energy: -154.192065 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -19.670 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -215.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.724027 (E_RNA) where: Base-Base interactions energy: -88.684 where: short stacking energy: -63.481 Base-Backbone interact. energy: 1.414 local terms energy: -128.453942 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -21.019 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -185.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.987940 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -43.330 Base-Backbone interact. energy: 1.140 local terms energy: -124.352616 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -807.338713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.338713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.338713 (E_RNA) where: Base-Base interactions energy: -552.609 where: short stacking energy: -228.172 Base-Backbone interact. energy: -0.926 local terms energy: -253.803891 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -744.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.202197 (E_RNA) where: Base-Base interactions energy: -498.091 where: short stacking energy: -223.204 Base-Backbone interact. energy: -0.688 local terms energy: -245.423101 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -697.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.257800 (E_RNA) where: Base-Base interactions energy: -472.520 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.483 local terms energy: -224.254589 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -658.661977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.661977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.661977 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -205.354 Base-Backbone interact. energy: 2.003 local terms energy: -232.773171 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -518.175271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.175271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175271 (E_RNA) where: Base-Base interactions energy: -322.435 where: short stacking energy: -157.519 Base-Backbone interact. energy: 0.615 local terms energy: -196.355013 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -42.533 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: 66 Temperature: 1.150000 Total energy: -482.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.920792 (E_RNA) where: Base-Base interactions energy: -280.227 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.982 local terms energy: -201.711804 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -381.536666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536666 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.847 local terms energy: -164.154172 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -344.454903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.454903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454903 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.219 local terms energy: -158.988035 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -11.313 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -207.834618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.834618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.834618 (E_RNA) where: Base-Base interactions energy: -72.848 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.862 local terms energy: -134.125222 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -5.656 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -203.398744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.398744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.398744 (E_RNA) where: Base-Base interactions energy: -72.098 where: short stacking energy: -53.377 Base-Backbone interact. energy: 0.442 local terms energy: -131.742203 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: 4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -790.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.842640 (E_RNA) where: Base-Base interactions energy: -529.189 where: short stacking energy: -222.386 Base-Backbone interact. energy: -1.667 local terms energy: -259.986409 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -748.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980572 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -218.323 Base-Backbone interact. energy: -0.049 local terms energy: -239.956540 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -69.350 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -693.621775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.621775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.621775 (E_RNA) where: Base-Base interactions energy: -474.498 where: short stacking energy: -207.896 Base-Backbone interact. energy: -0.386 local terms energy: -218.737682 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -629.341389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.341389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341389 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.016 local terms energy: -222.048656 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -507.577575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577575 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -155.008 Base-Backbone interact. energy: -1.129 local terms energy: -202.121293 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -466.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381669 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -140.722 Base-Backbone interact. energy: -2.448 local terms energy: -200.629368 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -362.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478291 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -99.944 Base-Backbone interact. energy: -1.099 local terms energy: -160.385055 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -22.498 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -355.597977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.597977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597977 (E_RNA) where: Base-Base interactions energy: -190.788 where: short stacking energy: -91.537 Base-Backbone interact. energy: -1.132 local terms energy: -163.677964 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -202.646477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646477 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -63.821 Base-Backbone interact. energy: 0.372 local terms energy: -139.198257 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -187.666999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.666999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.666999 (E_RNA) where: Base-Base interactions energy: -63.850 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.954 local terms energy: -122.863539 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -802.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.918803 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -231.860 Base-Backbone interact. energy: -1.305 local terms energy: -265.812432 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -741.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.052053 (E_RNA) where: Base-Base interactions energy: -498.936 where: short stacking energy: -218.980 Base-Backbone interact. energy: -0.132 local terms energy: -241.984470 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -700.840454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.840454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.840454 (E_RNA) where: Base-Base interactions energy: -469.856 where: short stacking energy: -206.539 Base-Backbone interact. energy: -0.238 local terms energy: -230.745715 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -62.485 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -610.327154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.327154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327154 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.412 local terms energy: -210.780929 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -519.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816985 (E_RNA) where: Base-Base interactions energy: -303.900 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.201 local terms energy: -215.715973 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -465.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.988443 (E_RNA) where: Base-Base interactions energy: -273.262 where: short stacking energy: -144.264 Base-Backbone interact. energy: -1.549 local terms energy: -191.177046 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.482 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -377.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.968953 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -116.870 Base-Backbone interact. energy: -1.172 local terms energy: -148.989591 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -355.453624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453624 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.846 local terms energy: -175.590633 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -213.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.929241 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -63.907 Base-Backbone interact. energy: 3.495 local terms energy: -137.719748 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: 15.052 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -198.386333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.386333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386333 (E_RNA) where: Base-Base interactions energy: -70.128 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.838 local terms energy: -127.420046 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.029 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -802.953686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.953686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.953686 (E_RNA) where: Base-Base interactions energy: -534.109 where: short stacking energy: -235.909 Base-Backbone interact. energy: -1.046 local terms energy: -267.798371 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -82.724 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -742.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.597910 (E_RNA) where: Base-Base interactions energy: -489.299 where: short stacking energy: -209.643 Base-Backbone interact. energy: -0.653 local terms energy: -252.645664 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -687.775926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.775926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.775926 (E_RNA) where: Base-Base interactions energy: -462.854 where: short stacking energy: -203.008 Base-Backbone interact. energy: 0.376 local terms energy: -225.298393 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -60.854 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -619.707167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.707167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.707167 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -202.208 Base-Backbone interact. energy: -1.571 local terms energy: -203.637936 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -55.900 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -528.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040989 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.188 local terms energy: -197.861843 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -454.103985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103985 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -140.841 Base-Backbone interact. energy: -1.173 local terms energy: -179.289127 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -394.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550021 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -117.425 Base-Backbone interact. energy: -2.091 local terms energy: -168.623423 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -368.299435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299435 (E_RNA) where: Base-Base interactions energy: -200.857 where: short stacking energy: -103.016 Base-Backbone interact. energy: -1.560 local terms energy: -165.882081 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -198.315461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.315461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.315461 (E_RNA) where: Base-Base interactions energy: -57.103 where: short stacking energy: -50.084 Base-Backbone interact. energy: -1.125 local terms energy: -140.087847 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -26.316 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -212.514401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514401 (E_RNA) where: Base-Base interactions energy: -65.415 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.987 local terms energy: -146.112154 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -8.290 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -801.295911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.295911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.295911 (E_RNA) where: Base-Base interactions energy: -528.891 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.523 local terms energy: -271.881542 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -725.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.498530 (E_RNA) where: Base-Base interactions energy: -485.124 where: short stacking energy: -195.064 Base-Backbone interact. energy: -1.609 local terms energy: -238.765791 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -714.668776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.668776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668776 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -200.114 Base-Backbone interact. energy: -0.148 local terms energy: -236.732839 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -64.218 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -621.838227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.838227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.838227 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -194.110 Base-Backbone interact. energy: -0.536 local terms energy: -213.045292 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -521.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.843883 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.414 local terms energy: -188.026857 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -507.501558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501558 (E_RNA) where: Base-Base interactions energy: -304.873 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.338 local terms energy: -202.291253 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -45.077 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -380.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.474704 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.940 local terms energy: -149.705761 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -409.081595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.081595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.081595 (E_RNA) where: Base-Base interactions energy: -249.262 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.046 local terms energy: -159.774234 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -210.372631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.372631 (E_RNA) where: Base-Base interactions energy: -86.375 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.818 local terms energy: -123.179624 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -215.939837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939837 (E_RNA) where: Base-Base interactions energy: -84.119 where: short stacking energy: -59.541 Base-Backbone interact. energy: -1.265 local terms energy: -130.555991 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: 6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -805.645158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.645158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.645158 (E_RNA) where: Base-Base interactions energy: -525.406 where: short stacking energy: -237.782 Base-Backbone interact. energy: -1.914 local terms energy: -278.325866 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -85.216 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -750.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.417450 (E_RNA) where: Base-Base interactions energy: -512.778 where: short stacking energy: -223.625 Base-Backbone interact. energy: -0.071 local terms energy: -237.567730 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -732.254945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.254945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.254945 (E_RNA) where: Base-Base interactions energy: -499.379 where: short stacking energy: -213.637 Base-Backbone interact. energy: -1.925 local terms energy: -230.950402 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -72.459 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -611.264477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264477 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.372 local terms energy: -219.194570 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -508.092939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.092939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092939 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -156.677 Base-Backbone interact. energy: -1.158 local terms energy: -193.571238 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -38.331 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -490.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028235 (E_RNA) where: Base-Base interactions energy: -288.620 where: short stacking energy: -138.673 Base-Backbone interact. energy: -1.130 local terms energy: -200.278986 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -395.619598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.619598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619598 (E_RNA) where: Base-Base interactions energy: -235.781 where: short stacking energy: -115.708 Base-Backbone interact. energy: -1.236 local terms energy: -158.602890 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -312.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.777888 (E_RNA) where: Base-Base interactions energy: -165.918 where: short stacking energy: -75.893 Base-Backbone interact. energy: 0.333 local terms energy: -147.192346 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -222.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.874839 (E_RNA) where: Base-Base interactions energy: -84.660 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.670 local terms energy: -137.544471 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -183.154428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.154428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.154428 (E_RNA) where: Base-Base interactions energy: -54.789 where: short stacking energy: -50.315 Base-Backbone interact. energy: -0.596 local terms energy: -127.769304 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -791.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.162465 (E_RNA) where: Base-Base interactions energy: -537.272 where: short stacking energy: -240.184 Base-Backbone interact. energy: -1.485 local terms energy: -252.405493 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -753.651136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.651136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.651136 (E_RNA) where: Base-Base interactions energy: -499.574 where: short stacking energy: -208.386 Base-Backbone interact. energy: -1.482 local terms energy: -252.595263 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -745.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.577069 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -212.185 Base-Backbone interact. energy: -0.774 local terms energy: -233.879472 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -622.431618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.431618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431618 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.134 local terms energy: -221.457982 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -535.355348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355348 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.707 local terms energy: -211.796556 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -473.141403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.141403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141403 (E_RNA) where: Base-Base interactions energy: -281.785 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.470 local terms energy: -190.885605 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -340.842513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.842513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.842513 (E_RNA) where: Base-Base interactions energy: -180.634 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.589 local terms energy: -159.620073 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -359.224162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.224162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.224162 (E_RNA) where: Base-Base interactions energy: -192.439 where: short stacking energy: -95.744 Base-Backbone interact. energy: -1.697 local terms energy: -165.088607 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -217.977111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977111 (E_RNA) where: Base-Base interactions energy: -77.192 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.232 local terms energy: -140.552351 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -24.498 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -194.875460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.875460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.875460 (E_RNA) where: Base-Base interactions energy: -75.752 where: short stacking energy: -66.226 Base-Backbone interact. energy: 0.312 local terms energy: -119.435347 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -792.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.286047 (E_RNA) where: Base-Base interactions energy: -537.497 where: short stacking energy: -237.357 Base-Backbone interact. energy: -0.973 local terms energy: -253.816839 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -749.978881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.978881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.978881 (E_RNA) where: Base-Base interactions energy: -495.058 where: short stacking energy: -212.881 Base-Backbone interact. energy: -1.288 local terms energy: -253.633137 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -723.282408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.282408 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -191.567 Base-Backbone interact. energy: -1.197 local terms energy: -228.381642 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -643.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.612398 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -199.898 Base-Backbone interact. energy: -0.264 local terms energy: -208.304097 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -516.036183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036183 (E_RNA) where: Base-Base interactions energy: -306.200 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.583 local terms energy: -209.253299 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -400.170230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.170230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170230 (E_RNA) where: Base-Base interactions energy: -234.610 where: short stacking energy: -121.272 Base-Backbone interact. energy: 0.486 local terms energy: -166.046010 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -304.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993017 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -85.435 Base-Backbone interact. energy: -0.869 local terms energy: -155.759734 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -10.295 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: 73 Temperature: 1.250000 Total energy: -368.246346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.246346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.246346 (E_RNA) where: Base-Base interactions energy: -205.777 where: short stacking energy: -103.858 Base-Backbone interact. energy: 1.168 local terms energy: -163.636594 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -228.428561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.428561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.428561 (E_RNA) where: Base-Base interactions energy: -98.133 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.463 local terms energy: -129.832851 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -18.433 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -220.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.798882 (E_RNA) where: Base-Base interactions energy: -63.988 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.539 local terms energy: -156.271586 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -7.910 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -792.630804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.630804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.630804 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -242.118 Base-Backbone interact. energy: -0.111 local terms energy: -253.731946 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -83.258 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -754.684061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.684061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.684061 (E_RNA) where: Base-Base interactions energy: -503.694 where: short stacking energy: -221.977 Base-Backbone interact. energy: 1.441 local terms energy: -252.430305 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -716.358361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.358361 (E_RNA) where: Base-Base interactions energy: -482.260 where: short stacking energy: -206.352 Base-Backbone interact. energy: 1.077 local terms energy: -235.175024 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -651.511066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.511066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.511066 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.297 local terms energy: -217.836837 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -504.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.190985 (E_RNA) where: Base-Base interactions energy: -306.304 where: short stacking energy: -157.462 Base-Backbone interact. energy: -1.429 local terms energy: -196.457702 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.484 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -404.519655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.519655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.519655 (E_RNA) where: Base-Base interactions energy: -230.963 where: short stacking energy: -117.070 Base-Backbone interact. energy: 0.625 local terms energy: -174.181605 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -347.755487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.755487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.755487 (E_RNA) where: Base-Base interactions energy: -206.497 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.792 local terms energy: -140.466808 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -331.439743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439743 (E_RNA) where: Base-Base interactions energy: -179.812 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.503 local terms energy: -151.124247 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -7.176 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -199.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522195 (E_RNA) where: Base-Base interactions energy: -58.068 where: short stacking energy: -45.872 Base-Backbone interact. energy: 5.418 local terms energy: -146.872279 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: 8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -191.507403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.507403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.507403 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -54.220 Base-Backbone interact. energy: -0.810 local terms energy: -114.216090 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: 6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -805.194656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.194656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.194656 (E_RNA) where: Base-Base interactions energy: -535.058 where: short stacking energy: -227.194 Base-Backbone interact. energy: -0.125 local terms energy: -270.012014 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -754.618517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.618517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.618517 (E_RNA) where: Base-Base interactions energy: -501.762 where: short stacking energy: -204.288 Base-Backbone interact. energy: -0.167 local terms energy: -252.689663 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -696.231364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.231364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.231364 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -208.353 Base-Backbone interact. energy: 0.175 local terms energy: -245.803064 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -74.147 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -654.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023887 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -206.954 Base-Backbone interact. energy: 0.905 local terms energy: -229.098465 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -515.301922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301922 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -173.334 Base-Backbone interact. energy: -1.141 local terms energy: -185.205315 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -437.399469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399469 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -147.065 Base-Backbone interact. energy: 0.150 local terms energy: -183.094621 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -38.295 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -377.624001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.624001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.624001 (E_RNA) where: Base-Base interactions energy: -199.895 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.596 local terms energy: -177.132978 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -27.180 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -365.599335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.599335 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -102.987 Base-Backbone interact. energy: 0.082 local terms energy: -146.319846 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -12.159 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -201.556951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556951 (E_RNA) where: Base-Base interactions energy: -64.034 where: short stacking energy: -54.712 Base-Backbone interact. energy: 1.449 local terms energy: -138.971977 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -175.848095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.848095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.848095 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -53.569 Base-Backbone interact. energy: 2.404 local terms energy: -110.581659 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: 8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -799.323939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.323939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.323939 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.432 local terms energy: -256.563886 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -75.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -758.941738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.941738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.941738 (E_RNA) where: Base-Base interactions energy: -517.088 where: short stacking energy: -228.308 Base-Backbone interact. energy: 0.201 local terms energy: -242.054947 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -69.834 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -710.219718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.219718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219718 (E_RNA) where: Base-Base interactions energy: -465.486 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.519 local terms energy: -244.214593 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -684.792875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.792875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.792875 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.655 local terms energy: -239.342521 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -504.708973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708973 (E_RNA) where: Base-Base interactions energy: -302.340 where: short stacking energy: -164.630 Base-Backbone interact. energy: 0.344 local terms energy: -202.712760 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -487.194659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.194659 (E_RNA) where: Base-Base interactions energy: -285.296 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.200 local terms energy: -201.699258 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -358.440205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.440205 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -99.735 Base-Backbone interact. energy: 0.609 local terms energy: -159.809819 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -18.199 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: 76 Temperature: 1.250000 Total energy: -363.535913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535913 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -95.641 Base-Backbone interact. energy: 0.771 local terms energy: -155.917605 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -23.884 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -203.250388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.250388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.250388 (E_RNA) where: Base-Base interactions energy: -69.725 where: short stacking energy: -62.326 Base-Backbone interact. energy: -1.073 local terms energy: -132.452268 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -184.663816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.663816 (E_RNA) where: Base-Base interactions energy: -61.215 where: short stacking energy: -58.418 Base-Backbone interact. energy: -0.838 local terms energy: -122.611450 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -7.975 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -795.064601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.064601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.064601 (E_RNA) where: Base-Base interactions energy: -546.190 where: short stacking energy: -221.418 Base-Backbone interact. energy: -1.468 local terms energy: -247.406116 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -753.040796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.040796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.040796 (E_RNA) where: Base-Base interactions energy: -486.238 where: short stacking energy: -219.620 Base-Backbone interact. energy: -1.183 local terms energy: -265.619904 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -72.261 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -729.630654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.630654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.630654 (E_RNA) where: Base-Base interactions energy: -491.033 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.751 local terms energy: -237.846931 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -681.291829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.291829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.291829 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -226.816 Base-Backbone interact. energy: 0.731 local terms energy: -232.504165 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -487.057644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.057644 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -162.785 Base-Backbone interact. energy: 1.417 local terms energy: -197.075549 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -47.229 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.249077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249077 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.832 local terms energy: -191.365764 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -370.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.206612 (E_RNA) where: Base-Base interactions energy: -214.416 where: short stacking energy: -92.449 Base-Backbone interact. energy: -1.050 local terms energy: -154.740525 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -370.410314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.410314 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.969 local terms energy: -149.174656 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -203.956932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.956932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.956932 (E_RNA) where: Base-Base interactions energy: -75.229 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.643 local terms energy: -128.084862 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.330 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -201.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.164968 (E_RNA) where: Base-Base interactions energy: -80.701 where: short stacking energy: -65.916 Base-Backbone interact. energy: -2.667 local terms energy: -117.796953 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.580 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -793.176111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.176111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.176111 (E_RNA) where: Base-Base interactions energy: -538.753 where: short stacking energy: -233.334 Base-Backbone interact. energy: 1.154 local terms energy: -255.576608 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -738.249996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.249996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.249996 (E_RNA) where: Base-Base interactions energy: -484.570 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.836 local terms energy: -252.843600 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -74.927 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -727.190615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.190615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.190615 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -234.409 Base-Backbone interact. energy: -0.251 local terms energy: -237.035829 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -77.843 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -611.858262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.858262 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -186.178 Base-Backbone interact. energy: 0.932 local terms energy: -206.323416 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -508.494055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.494055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494055 (E_RNA) where: Base-Base interactions energy: -298.844 where: short stacking energy: -158.384 Base-Backbone interact. energy: -2.099 local terms energy: -207.550875 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -46.158 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: 78 Temperature: 1.150000 Total energy: -477.835579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.835579 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -152.967 Base-Backbone interact. energy: -1.326 local terms energy: -198.515314 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -49.724 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -438.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.525418 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.824 local terms energy: -172.277576 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -376.296839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296839 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.642 local terms energy: -159.807654 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -195.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.657667 (E_RNA) where: Base-Base interactions energy: -63.629 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.590 local terms energy: -131.438570 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: 7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -189.277665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.277665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.277665 (E_RNA) where: Base-Base interactions energy: -61.488 where: short stacking energy: -51.031 Base-Backbone interact. energy: 0.097 local terms energy: -127.886843 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: 8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -792.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.800555 (E_RNA) where: Base-Base interactions energy: -523.936 where: short stacking energy: -228.525 Base-Backbone interact. energy: -1.783 local terms energy: -267.081111 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -81.142 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -743.828495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.828495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.828495 (E_RNA) where: Base-Base interactions energy: -494.088 where: short stacking energy: -214.194 Base-Backbone interact. energy: -0.671 local terms energy: -249.069559 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -71.195 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -711.443068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.443068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.443068 (E_RNA) where: Base-Base interactions energy: -470.680 where: short stacking energy: -226.355 Base-Backbone interact. energy: -0.978 local terms energy: -239.785534 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -73.055 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -651.449620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.449620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.449620 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.843 local terms energy: -225.679988 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -485.349160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349160 (E_RNA) where: Base-Base interactions energy: -302.709 where: short stacking energy: -139.253 Base-Backbone interact. energy: -1.331 local terms energy: -181.308422 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -34.502 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -443.200733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.200733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.200733 (E_RNA) where: Base-Base interactions energy: -269.962 where: short stacking energy: -140.221 Base-Backbone interact. energy: -2.611 local terms energy: -170.627840 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -400.617709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617709 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.497 local terms energy: -157.565796 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -359.555892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.555892 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.402 local terms energy: -154.046570 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -203.641835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.641835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.641835 (E_RNA) where: Base-Base interactions energy: -76.679 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.051 local terms energy: -126.911530 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.022 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -188.993959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.993959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.993959 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -53.375 Base-Backbone interact. energy: -1.749 local terms energy: -114.591249 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: 15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -791.991901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.991901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.991901 (E_RNA) where: Base-Base interactions energy: -521.887 where: short stacking energy: -232.357 Base-Backbone interact. energy: -0.050 local terms energy: -270.055388 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -740.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.650589 (E_RNA) where: Base-Base interactions energy: -494.640 where: short stacking energy: -211.495 Base-Backbone interact. energy: -1.544 local terms energy: -244.467417 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -69.257 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -710.484351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.484351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.484351 (E_RNA) where: Base-Base interactions energy: -471.391 where: short stacking energy: -214.926 Base-Backbone interact. energy: 2.662 local terms energy: -241.754807 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -643.187105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.187105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.187105 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -184.088 Base-Backbone interact. energy: -1.458 local terms energy: -223.609970 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -473.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732118 (E_RNA) where: Base-Base interactions energy: -264.245 where: short stacking energy: -125.389 Base-Backbone interact. energy: -1.115 local terms energy: -208.371756 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -31.339 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -482.458934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.458934 (E_RNA) where: Base-Base interactions energy: -298.927 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.072 local terms energy: -183.460121 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -398.791259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.791259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.791259 (E_RNA) where: Base-Base interactions energy: -226.719 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.133 local terms energy: -171.939239 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -25.503 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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -356.001273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.001273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001273 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.310 local terms energy: -142.294012 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -11.640 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -214.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.859387 (E_RNA) where: Base-Base interactions energy: -93.380 where: short stacking energy: -70.299 Base-Backbone interact. energy: 0.472 local terms energy: -121.951003 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.525 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -229.455846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.455846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455846 (E_RNA) where: Base-Base interactions energy: -97.805 where: short stacking energy: -67.393 Base-Backbone interact. energy: 0.689 local terms energy: -132.340696 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -802.411423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.411423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.411423 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.866 local terms energy: -260.926000 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -758.705195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.705195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.705195 (E_RNA) where: Base-Base interactions energy: -502.136 where: short stacking energy: -230.957 Base-Backbone interact. energy: -0.490 local terms energy: -256.079057 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -718.204152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.204152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.204152 (E_RNA) where: Base-Base interactions energy: -476.420 where: short stacking energy: -229.001 Base-Backbone interact. energy: -0.255 local terms energy: -241.529152 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -78.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -658.313372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.313372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.313372 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -209.228 Base-Backbone interact. energy: -1.113 local terms energy: -219.125749 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -490.891790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891790 (E_RNA) where: Base-Base interactions energy: -305.019 where: short stacking energy: -167.598 Base-Backbone interact. energy: 1.602 local terms energy: -187.474363 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -40.613 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -465.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059993 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -139.549 Base-Backbone interact. energy: -1.227 local terms energy: -187.221886 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -449.993244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993244 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -135.761 Base-Backbone interact. energy: 2.751 local terms energy: -194.548850 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -331.988358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.988358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.988358 (E_RNA) where: Base-Base interactions energy: -179.883 where: short stacking energy: -97.282 Base-Backbone interact. energy: 3.700 local terms energy: -155.805323 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -9.015 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: 81 Temperature: 1.300000 Total energy: -213.854798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.854798 (E_RNA) where: Base-Base interactions energy: -76.323 where: short stacking energy: -56.256 Base-Backbone interact. energy: -1.651 local terms energy: -135.880785 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: 3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -216.977596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.977596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.977596 (E_RNA) where: Base-Base interactions energy: -86.618 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.908 local terms energy: -129.451358 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -6.503 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -802.506203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.506203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.506203 (E_RNA) where: Base-Base interactions energy: -543.058 where: short stacking energy: -236.496 Base-Backbone interact. energy: -0.744 local terms energy: -258.704134 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -76.500 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -741.346016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.346016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.346016 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -220.264 Base-Backbone interact. energy: -0.745 local terms energy: -239.455802 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -709.390716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.390716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.390716 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -196.144 Base-Backbone interact. energy: -0.507 local terms energy: -233.727464 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -66.951 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -608.764066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764066 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -176.983 Base-Backbone interact. energy: 0.384 local terms energy: -211.674051 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -58.336 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -506.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957183 (E_RNA) where: Base-Base interactions energy: -305.426 where: short stacking energy: -161.224 Base-Backbone interact. energy: 0.779 local terms energy: -202.309620 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -475.170435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.170435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.170435 (E_RNA) where: Base-Base interactions energy: -294.879 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.248 local terms energy: -180.043383 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -426.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467296 (E_RNA) where: Base-Base interactions energy: -246.994 where: short stacking energy: -118.730 Base-Backbone interact. energy: -1.580 local terms energy: -177.893497 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -329.225133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.225133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225133 (E_RNA) where: Base-Base interactions energy: -190.909 where: short stacking energy: -111.295 Base-Backbone interact. energy: -1.735 local terms energy: -136.581318 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -209.228451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.228451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.228451 (E_RNA) where: Base-Base interactions energy: -65.050 where: short stacking energy: -50.479 Base-Backbone interact. energy: 1.588 local terms energy: -145.766267 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: 6.014 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -208.902476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.902476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.902476 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -38.713 Base-Backbone interact. energy: -0.659 local terms energy: -139.994588 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.885 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -807.717717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.717717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.717717 (E_RNA) where: Base-Base interactions energy: -538.928 where: short stacking energy: -239.106 Base-Backbone interact. energy: -2.021 local terms energy: -266.768849 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -745.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.964347 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -211.492 Base-Backbone interact. energy: -0.187 local terms energy: -249.579396 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -70.092 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -709.864357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.864357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864357 (E_RNA) where: Base-Base interactions energy: -477.009 where: short stacking energy: -193.157 Base-Backbone interact. energy: -1.020 local terms energy: -231.835444 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -627.834714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.834714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.834714 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -186.166 Base-Backbone interact. energy: -1.273 local terms energy: -221.330662 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -495.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934529 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -156.197 Base-Backbone interact. energy: -1.622 local terms energy: -205.839266 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -42.886 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -464.403566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.403566 (E_RNA) where: Base-Base interactions energy: -275.848 where: short stacking energy: -126.695 Base-Backbone interact. energy: -1.204 local terms energy: -187.352286 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -27.586 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -394.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.792191 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -115.030 Base-Backbone interact. energy: 2.011 local terms energy: -192.641999 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -306.396674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396674 (E_RNA) where: Base-Base interactions energy: -144.264 where: short stacking energy: -98.547 Base-Backbone interact. energy: 0.507 local terms energy: -162.639605 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -205.837290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.837290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.837290 (E_RNA) where: Base-Base interactions energy: -76.256 where: short stacking energy: -65.623 Base-Backbone interact. energy: -3.191 local terms energy: -126.389690 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -26.517 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -210.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.099563 (E_RNA) where: Base-Base interactions energy: -70.756 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.784 local terms energy: -138.559441 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -806.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.014135 (E_RNA) where: Base-Base interactions energy: -542.289 where: short stacking energy: -230.170 Base-Backbone interact. energy: -0.961 local terms energy: -262.763450 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -764.533419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.533419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.533419 (E_RNA) where: Base-Base interactions energy: -508.054 where: short stacking energy: -216.843 Base-Backbone interact. energy: -1.988 local terms energy: -254.490459 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -71.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -717.396806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.396806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.396806 (E_RNA) where: Base-Base interactions energy: -472.071 where: short stacking energy: -201.300 Base-Backbone interact. energy: 1.421 local terms energy: -246.746338 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -625.430548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.430548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.430548 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.178 local terms energy: -207.579051 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -502.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156612 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.988 local terms energy: -191.661632 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -39.979 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -495.662039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.662039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662039 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.510 local terms energy: -202.613390 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -428.801727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.801727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.801727 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.418 local terms energy: -182.480620 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -32.595 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -304.611483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.611483 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.578 local terms energy: -155.964809 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -29.087 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -218.471671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471671 (E_RNA) where: Base-Base interactions energy: -74.983 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.566 local terms energy: -142.922828 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -22.947 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -186.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.665100 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -43.949 Base-Backbone interact. energy: -1.471 local terms energy: -121.583262 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: 10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -816.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.582900 (E_RNA) where: Base-Base interactions energy: -552.216 where: short stacking energy: -231.153 Base-Backbone interact. energy: -2.356 local terms energy: -262.011773 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -77.850 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -757.309664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.309664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.309664 (E_RNA) where: Base-Base interactions energy: -499.316 where: short stacking energy: -220.198 Base-Backbone interact. energy: 0.731 local terms energy: -258.724881 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -720.954746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.954746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.954746 (E_RNA) where: Base-Base interactions energy: -475.462 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.909 local terms energy: -243.583722 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -599.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491521 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.380 local terms energy: -214.945921 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -497.915528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915528 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.947 local terms energy: -191.919698 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -462.211695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.211695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.211695 (E_RNA) where: Base-Base interactions energy: -277.203 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.409 local terms energy: -184.599257 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -38.316 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: 85 Temperature: 1.200000 Total energy: -385.896383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896383 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.272 local terms energy: -167.346985 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -302.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393457 (E_RNA) where: Base-Base interactions energy: -164.470 where: short stacking energy: -89.444 Base-Backbone interact. energy: 3.034 local terms energy: -140.957343 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -10.048 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -231.677238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677238 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -71.843 Base-Backbone interact. energy: -1.107 local terms energy: -120.492492 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -183.956248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.956248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.956248 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -38.775 Base-Backbone interact. energy: -2.018 local terms energy: -137.377693 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: 8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -803.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321870 (E_RNA) where: Base-Base interactions energy: -544.730 where: short stacking energy: -247.086 Base-Backbone interact. energy: -0.909 local terms energy: -257.683157 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -754.761942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.761942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.761942 (E_RNA) where: Base-Base interactions energy: -504.142 where: short stacking energy: -226.821 Base-Backbone interact. energy: -0.440 local terms energy: -250.179527 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -713.384660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.384660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.384660 (E_RNA) where: Base-Base interactions energy: -469.116 where: short stacking energy: -203.142 Base-Backbone interact. energy: -1.366 local terms energy: -242.902459 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -594.845084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845084 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.957 local terms energy: -216.506437 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -483.285950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285950 (E_RNA) where: Base-Base interactions energy: -291.842 where: short stacking energy: -155.683 Base-Backbone interact. energy: 2.167 local terms energy: -193.610554 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -483.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003609 (E_RNA) where: Base-Base interactions energy: -293.880 where: short stacking energy: -137.047 Base-Backbone interact. energy: -1.921 local terms energy: -187.202319 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -335.055110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.055110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.055110 (E_RNA) where: Base-Base interactions energy: -176.240 where: short stacking energy: -86.188 Base-Backbone interact. energy: 1.862 local terms energy: -160.676888 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -15.693 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -308.753047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.753047 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -89.058 Base-Backbone interact. energy: -2.018 local terms energy: -139.795815 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -231.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.450628 (E_RNA) where: Base-Base interactions energy: -86.862 where: short stacking energy: -52.552 Base-Backbone interact. energy: 0.609 local terms energy: -145.197335 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -201.252452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252452 (E_RNA) where: Base-Base interactions energy: -56.967 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.806 local terms energy: -143.479807 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -802.167976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.167976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.167976 (E_RNA) where: Base-Base interactions energy: -537.885 where: short stacking energy: -238.810 Base-Backbone interact. energy: -0.584 local terms energy: -263.698764 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -748.661191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.661191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.661191 (E_RNA) where: Base-Base interactions energy: -509.775 where: short stacking energy: -222.358 Base-Backbone interact. energy: 1.408 local terms energy: -240.294242 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -69.794 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -712.972003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.972003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.972003 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -205.461 Base-Backbone interact. energy: -0.523 local terms energy: -222.055480 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -64.064 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -610.268380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268380 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -185.500 Base-Backbone interact. energy: -1.005 local terms energy: -208.019537 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -55.131 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -468.126496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126496 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.833 local terms energy: -183.889329 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -35.015 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -481.353729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.353729 (E_RNA) where: Base-Base interactions energy: -297.710 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.668 local terms energy: -182.975287 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -28.322 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -344.580523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580523 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -102.434 Base-Backbone interact. energy: -2.499 local terms energy: -150.006568 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -13.093 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -364.268153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.268153 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.693 local terms energy: -142.071362 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -20.171 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -263.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926466 (E_RNA) where: Base-Base interactions energy: -125.477 where: short stacking energy: -71.253 Base-Backbone interact. energy: 1.343 local terms energy: -139.792543 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -12.906 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -183.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.019969 (E_RNA) where: Base-Base interactions energy: -51.919 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.880 local terms energy: -130.220871 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -791.134506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.134506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.134506 (E_RNA) where: Base-Base interactions energy: -525.471 where: short stacking energy: -226.704 Base-Backbone interact. energy: -1.237 local terms energy: -264.426255 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -78.760 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: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -752.074750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.074750 (E_RNA) where: Base-Base interactions energy: -511.665 where: short stacking energy: -211.987 Base-Backbone interact. energy: 0.260 local terms energy: -240.669971 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -709.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.531917 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -193.233 Base-Backbone interact. energy: -1.753 local terms energy: -243.339937 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -647.627541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.627541 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -204.594 Base-Backbone interact. energy: -2.866 local terms energy: -220.697295 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -66.029 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -493.814276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.814276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.814276 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -145.476 Base-Backbone interact. energy: -1.301 local terms energy: -188.383171 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -474.513637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513637 (E_RNA) where: Base-Base interactions energy: -279.187 where: short stacking energy: -125.838 Base-Backbone interact. energy: -1.859 local terms energy: -193.467618 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -27.800 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -400.050234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.050234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050234 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -111.831 Base-Backbone interact. energy: -1.867 local terms energy: -160.720727 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -321.163299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.163299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163299 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -77.673 Base-Backbone interact. energy: 1.269 local terms energy: -160.184973 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -231.592334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.592334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.592334 (E_RNA) where: Base-Base interactions energy: -90.091 where: short stacking energy: -61.609 Base-Backbone interact. energy: 1.075 local terms energy: -142.576741 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -25.239 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -198.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.444016 (E_RNA) where: Base-Base interactions energy: -87.259 where: short stacking energy: -65.458 Base-Backbone interact. energy: 0.373 local terms energy: -111.557885 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.887 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -810.607984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.607984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.607984 (E_RNA) where: Base-Base interactions energy: -541.746 where: short stacking energy: -227.157 Base-Backbone interact. energy: -1.280 local terms energy: -267.582485 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -759.148004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.148004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.148004 (E_RNA) where: Base-Base interactions energy: -508.782 where: short stacking energy: -218.347 Base-Backbone interact. energy: -0.733 local terms energy: -249.632648 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -72.183 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -713.823854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.823854 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -212.420 Base-Backbone interact. energy: -0.960 local terms energy: -243.169623 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -644.935749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.935749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.935749 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -198.929 Base-Backbone interact. energy: -1.079 local terms energy: -224.562291 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -522.782954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.782954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782954 (E_RNA) where: Base-Base interactions energy: -321.894 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.659 local terms energy: -200.230629 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -52.613 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -405.395719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.395719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.395719 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -111.681 Base-Backbone interact. energy: -2.045 local terms energy: -177.229505 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -440.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.007011 (E_RNA) where: Base-Base interactions energy: -275.998 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.858 local terms energy: -163.151193 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -283.668943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.668943 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -77.866 Base-Backbone interact. energy: 0.370 local terms energy: -143.679206 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -7.595 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -221.699066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699066 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -58.290 Base-Backbone interact. energy: -0.517 local terms energy: -128.951057 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -13.349 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -186.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.086486 (E_RNA) where: Base-Base interactions energy: -57.974 where: short stacking energy: -48.593 Base-Backbone interact. energy: 3.441 local terms energy: -131.553016 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.841 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -800.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.304655 (E_RNA) where: Base-Base interactions energy: -536.215 where: short stacking energy: -234.054 Base-Backbone interact. energy: -1.079 local terms energy: -263.010105 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -80.820 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -766.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.328377 (E_RNA) where: Base-Base interactions energy: -518.735 where: short stacking energy: -215.360 Base-Backbone interact. energy: -0.583 local terms energy: -247.010457 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -70.780 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -721.091241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.091241 (E_RNA) where: Base-Base interactions energy: -483.332 where: short stacking energy: -216.774 Base-Backbone interact. energy: -1.118 local terms energy: -236.640976 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -618.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219589 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -196.497 Base-Backbone interact. energy: -0.696 local terms energy: -206.199530 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -64.489 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: 90 Temperature: 1.100000 Total energy: -523.292958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292958 (E_RNA) where: Base-Base interactions energy: -312.755 where: short stacking energy: -165.577 Base-Backbone interact. energy: -1.861 local terms energy: -208.676605 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -426.548788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.548788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.548788 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.711 local terms energy: -165.350220 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -25.495 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -481.514497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.514497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.514497 (E_RNA) where: Base-Base interactions energy: -295.266 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.336 local terms energy: -185.912316 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -300.878830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.878830 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.399 local terms energy: -169.526487 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -199.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.093846 (E_RNA) where: Base-Base interactions energy: -76.414 where: short stacking energy: -61.165 Base-Backbone interact. energy: 0.377 local terms energy: -123.056828 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: 10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -194.238021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.238021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.238021 (E_RNA) where: Base-Base interactions energy: -69.906 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.533 local terms energy: -123.798861 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -28.971 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -797.190028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190028 (E_RNA) where: Base-Base interactions energy: -544.946 where: short stacking energy: -232.228 Base-Backbone interact. energy: -1.266 local terms energy: -250.978096 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -84.163 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -747.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.009430 (E_RNA) where: Base-Base interactions energy: -491.463 where: short stacking energy: -215.153 Base-Backbone interact. energy: -0.737 local terms energy: -254.808870 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -715.612351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.612351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.612351 (E_RNA) where: Base-Base interactions energy: -483.092 where: short stacking energy: -215.071 Base-Backbone interact. energy: -0.861 local terms energy: -231.659270 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -65.964 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -618.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885006 (E_RNA) where: Base-Base interactions energy: -414.553 where: short stacking energy: -182.038 Base-Backbone interact. energy: 0.452 local terms energy: -204.783741 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.977 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -515.800036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.800036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.800036 (E_RNA) where: Base-Base interactions energy: -321.253 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.385 local terms energy: -194.161962 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -440.280506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.280506 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.079 local terms energy: -190.613479 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -395.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.089551 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -119.957 Base-Backbone interact. energy: -2.100 local terms energy: -162.523978 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -31.593 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -321.599651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.599651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.599651 (E_RNA) where: Base-Base interactions energy: -175.239 where: short stacking energy: -106.316 Base-Backbone interact. energy: 1.725 local terms energy: -148.085045 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -204.905876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.905876 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.783 local terms energy: -133.381677 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: 13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -193.072572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.072572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.072572 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -68.744 Base-Backbone interact. energy: 0.815 local terms energy: -123.915403 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -809.071476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.071476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.071476 (E_RNA) where: Base-Base interactions energy: -543.781 where: short stacking energy: -238.782 Base-Backbone interact. energy: -0.785 local terms energy: -264.506028 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -82.905 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -730.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.565999 (E_RNA) where: Base-Base interactions energy: -485.686 where: short stacking energy: -214.925 Base-Backbone interact. energy: -1.078 local terms energy: -243.802031 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -695.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.135616 (E_RNA) where: Base-Base interactions energy: -477.655 where: short stacking energy: -221.575 Base-Backbone interact. energy: -0.607 local terms energy: -216.873059 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -67.785 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -626.909605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.909605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.909605 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -187.380 Base-Backbone interact. energy: -2.269 local terms energy: -207.013352 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.008080 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -154.377 Base-Backbone interact. energy: -1.376 local terms energy: -210.449169 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -410.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510557 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -119.829 Base-Backbone interact. energy: -2.706 local terms energy: -183.513382 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -388.045143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045143 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -83.670 Base-Backbone interact. energy: -1.040 local terms energy: -170.745949 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -306.244783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.244783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.244783 (E_RNA) where: Base-Base interactions energy: -164.622 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.847 local terms energy: -140.775361 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -4.480 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -222.431376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.431376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.431376 (E_RNA) where: Base-Base interactions energy: -92.673 where: short stacking energy: -57.929 Base-Backbone interact. energy: -2.010 local terms energy: -127.747881 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -183.782209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.782209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.782209 (E_RNA) where: Base-Base interactions energy: -61.649 where: short stacking energy: -53.063 Base-Backbone interact. energy: -0.593 local terms energy: -121.539873 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -814.982378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.982378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.982378 (E_RNA) where: Base-Base interactions energy: -546.891 where: short stacking energy: -241.868 Base-Backbone interact. energy: -0.487 local terms energy: -267.604846 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -82.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -727.543852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.543852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.543852 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -222.348 Base-Backbone interact. energy: -0.309 local terms energy: -252.300290 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -72.080 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -732.082462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.082462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.082462 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -218.957 Base-Backbone interact. energy: -1.037 local terms energy: -232.539595 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -629.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.135211 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -201.691 Base-Backbone interact. energy: -1.003 local terms energy: -215.592919 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -58.146 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -575.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854360 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -180.255 Base-Backbone interact. energy: 1.956 local terms energy: -211.336875 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -52.164 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -388.626386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.626386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.626386 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -108.616 Base-Backbone interact. energy: 3.172 local terms energy: -183.837532 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -22.284 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -389.788218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788218 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -108.626 Base-Backbone interact. energy: 0.598 local terms energy: -156.419022 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -21.763 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -239.737284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.737284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.737284 (E_RNA) where: Base-Base interactions energy: -94.750 where: short stacking energy: -74.908 Base-Backbone interact. energy: 1.524 local terms energy: -146.511771 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -300.642235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.642235 (E_RNA) where: Base-Base interactions energy: -142.058 where: short stacking energy: -91.628 Base-Backbone interact. energy: -1.055 local terms energy: -157.529296 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -216.751105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751105 (E_RNA) where: Base-Base interactions energy: -90.965 where: short stacking energy: -81.946 Base-Backbone interact. energy: 0.365 local terms energy: -126.151323 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -13.635 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -811.772049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.772049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.772049 (E_RNA) where: Base-Base interactions energy: -552.595 where: short stacking energy: -233.249 Base-Backbone interact. energy: -1.651 local terms energy: -257.525907 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -80.774 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: 94 Temperature: 0.950000 Total energy: -735.709617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.709617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.709617 (E_RNA) where: Base-Base interactions energy: -494.031 where: short stacking energy: -218.984 Base-Backbone interact. energy: 2.453 local terms energy: -244.131239 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -73.358 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -728.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.398566 (E_RNA) where: Base-Base interactions energy: -495.954 where: short stacking energy: -223.416 Base-Backbone interact. energy: -0.295 local terms energy: -232.149745 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -619.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.583678 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -209.850 Base-Backbone interact. energy: 3.771 local terms energy: -221.534072 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -577.086685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086685 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -178.300 Base-Backbone interact. energy: -1.457 local terms energy: -212.822941 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -406.345549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.345549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.345549 (E_RNA) where: Base-Base interactions energy: -222.223 where: short stacking energy: -122.340 Base-Backbone interact. energy: 1.389 local terms energy: -185.511084 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -31.572 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -385.627657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627657 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.386 local terms energy: -165.911092 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -243.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.364902 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.644 local terms energy: -156.410123 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -22.645 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -283.992539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.992539 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -66.894 Base-Backbone interact. energy: 0.474 local terms energy: -150.031966 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -184.816369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.816369 (E_RNA) where: Base-Base interactions energy: -64.191 where: short stacking energy: -59.477 Base-Backbone interact. energy: 1.298 local terms energy: -121.923510 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -811.457458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.457458 (E_RNA) where: Base-Base interactions energy: -551.083 where: short stacking energy: -232.063 Base-Backbone interact. energy: -1.085 local terms energy: -259.289868 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -740.822126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.822126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.822126 (E_RNA) where: Base-Base interactions energy: -508.607 where: short stacking energy: -213.633 Base-Backbone interact. energy: 0.705 local terms energy: -232.919724 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -70.821 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -721.827517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.827517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.827517 (E_RNA) where: Base-Base interactions energy: -480.017 where: short stacking energy: -212.795 Base-Backbone interact. energy: -0.934 local terms energy: -240.876589 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -633.421275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.421275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.421275 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -191.949 Base-Backbone interact. energy: -0.515 local terms energy: -213.406158 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -54.913 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -592.239773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239773 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -206.248 Base-Backbone interact. energy: -1.198 local terms energy: -203.780089 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -63.072 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -431.519894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.519894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.519894 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.344 local terms energy: -180.814288 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -359.246729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246729 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -108.325 Base-Backbone interact. energy: -1.425 local terms energy: -142.210130 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -294.413007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.413007 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -93.991 Base-Backbone interact. energy: 0.337 local terms energy: -137.560694 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -208.996197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.996197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.996197 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.284 local terms energy: -135.108324 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -22.717 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -180.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.378988 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -48.008 Base-Backbone interact. energy: 0.440 local terms energy: -122.688494 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: 5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -813.266122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.266122 (E_RNA) where: Base-Base interactions energy: -549.445 where: short stacking energy: -242.739 Base-Backbone interact. energy: -0.477 local terms energy: -263.344486 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -85.908 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -749.070359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.070359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.070359 (E_RNA) where: Base-Base interactions energy: -497.492 where: short stacking energy: -211.980 Base-Backbone interact. energy: -2.393 local terms energy: -249.185109 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -723.966052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.966052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.966052 (E_RNA) where: Base-Base interactions energy: -492.159 where: short stacking energy: -219.799 Base-Backbone interact. energy: -0.352 local terms energy: -231.455757 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -72.311 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -637.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.754852 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -187.451 Base-Backbone interact. energy: -1.554 local terms energy: -223.585791 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -54.990 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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -578.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938123 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.220 local terms energy: -203.784102 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -415.639005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.639005 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.169 local terms energy: -150.536133 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -13.757 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -374.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325944 (E_RNA) where: Base-Base interactions energy: -215.938 where: short stacking energy: -108.973 Base-Backbone interact. energy: -2.098 local terms energy: -156.290125 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -304.761058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.761058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.761058 (E_RNA) where: Base-Base interactions energy: -166.442 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.119 local terms energy: -138.199980 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -8.788 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -201.512757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512757 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -63.834 Base-Backbone interact. energy: -1.111 local terms energy: -132.810897 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.427 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -194.467117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.467117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.467117 (E_RNA) where: Base-Base interactions energy: -61.414 where: short stacking energy: -53.185 Base-Backbone interact. energy: -1.284 local terms energy: -131.769237 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -804.022279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.022279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.022279 (E_RNA) where: Base-Base interactions energy: -535.815 where: short stacking energy: -247.190 Base-Backbone interact. energy: -0.670 local terms energy: -267.536580 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -83.124 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -737.729072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.729072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.729072 (E_RNA) where: Base-Base interactions energy: -489.789 where: short stacking energy: -221.320 Base-Backbone interact. energy: -0.376 local terms energy: -247.564426 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -725.430829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.430829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.430829 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -218.348 Base-Backbone interact. energy: -1.089 local terms energy: -230.608508 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -583.676213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676213 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -188.172 Base-Backbone interact. energy: -0.241 local terms energy: -217.886968 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -593.405412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.405412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405412 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -185.524 Base-Backbone interact. energy: -0.941 local terms energy: -204.949759 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.032 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -385.886918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886918 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.983 local terms energy: -177.227714 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -21.040 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -392.957840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.957840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.957840 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -122.735 Base-Backbone interact. energy: -1.081 local terms energy: -166.064962 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -243.032817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.032817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.032817 (E_RNA) where: Base-Base interactions energy: -114.487 where: short stacking energy: -62.009 Base-Backbone interact. energy: 1.105 local terms energy: -129.650752 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -200.906212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.906212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.906212 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -66.259 Base-Backbone interact. energy: 0.749 local terms energy: -129.805600 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -25.787 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -190.665549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.665549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.665549 (E_RNA) where: Base-Base interactions energy: -78.345 where: short stacking energy: -46.762 Base-Backbone interact. energy: -1.185 local terms energy: -111.136026 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -9.091 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -803.714374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.714374 (E_RNA) where: Base-Base interactions energy: -546.265 where: short stacking energy: -223.783 Base-Backbone interact. energy: -1.436 local terms energy: -256.012968 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -731.636025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.636025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.636025 (E_RNA) where: Base-Base interactions energy: -476.084 where: short stacking energy: -222.133 Base-Backbone interact. energy: -1.371 local terms energy: -254.181769 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -729.051845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.051845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.051845 (E_RNA) where: Base-Base interactions energy: -483.926 where: short stacking energy: -202.523 Base-Backbone interact. energy: -0.802 local terms energy: -244.323569 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -70.159 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -589.525703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525703 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.706 local terms energy: -208.532866 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -605.853652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.853652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853652 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -191.924 Base-Backbone interact. energy: -0.465 local terms energy: -219.323617 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -372.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.924640 (E_RNA) where: Base-Base interactions energy: -197.445 where: short stacking energy: -109.589 Base-Backbone interact. energy: 0.164 local terms energy: -175.643523 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -401.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.599572 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -121.190 Base-Backbone interact. energy: 0.629 local terms energy: -171.914661 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -263.713820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.713820 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -67.265 Base-Backbone interact. energy: 0.980 local terms energy: -150.194985 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -23.687 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -203.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175179 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -50.306 Base-Backbone interact. energy: -0.776 local terms energy: -138.732425 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: 6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -186.958329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.958329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.958329 (E_RNA) where: Base-Base interactions energy: -68.312 where: short stacking energy: -53.012 Base-Backbone interact. energy: -1.503 local terms energy: -117.143802 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -806.263318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.263318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.263318 (E_RNA) where: Base-Base interactions energy: -542.445 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.006 local terms energy: -263.812373 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -739.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.972961 (E_RNA) where: Base-Base interactions energy: -498.632 where: short stacking energy: -232.107 Base-Backbone interact. energy: -0.367 local terms energy: -240.973927 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -76.092 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -702.905005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.905005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905005 (E_RNA) where: Base-Base interactions energy: -464.312 where: short stacking energy: -207.147 Base-Backbone interact. energy: -1.939 local terms energy: -236.653932 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -73.744 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -602.523824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523824 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -184.134 Base-Backbone interact. energy: -1.122 local terms energy: -213.710849 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -623.145715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.145715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.145715 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -190.645 Base-Backbone interact. energy: 1.134 local terms energy: -217.775246 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -65.188 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -378.784748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784748 (E_RNA) where: Base-Base interactions energy: -199.621 where: short stacking energy: -96.726 Base-Backbone interact. energy: 1.571 local terms energy: -180.734374 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -362.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.931239 (E_RNA) where: Base-Base interactions energy: -203.747 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.620 local terms energy: -158.564238 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -291.464423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.464423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464423 (E_RNA) where: Base-Base interactions energy: -142.217 where: short stacking energy: -99.983 Base-Backbone interact. energy: -1.197 local terms energy: -148.050042 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -192.337412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.337412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.337412 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -65.449 Base-Backbone interact. energy: 0.642 local terms energy: -123.029050 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -8.074 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -205.361433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.361433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.361433 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.844 local terms energy: -136.779934 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -798.989285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.989285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.989285 (E_RNA) where: Base-Base interactions energy: -537.070 where: short stacking energy: -243.198 Base-Backbone interact. energy: -0.340 local terms energy: -261.579415 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -78.868 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -736.228445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.228445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.228445 (E_RNA) where: Base-Base interactions energy: -496.508 where: short stacking energy: -228.515 Base-Backbone interact. energy: -0.232 local terms energy: -239.488734 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -727.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.900125 (E_RNA) where: Base-Base interactions energy: -489.018 where: short stacking energy: -208.468 Base-Backbone interact. energy: -0.648 local terms energy: -238.234039 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -67.769 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -578.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733900 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.068 local terms energy: -223.514070 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -633.603017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.603017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.603017 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -184.951 Base-Backbone interact. energy: 0.162 local terms energy: -222.086056 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -401.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.576681 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.793 local terms energy: -202.413694 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -377.691161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.691161 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.142 local terms energy: -171.732399 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -15.436 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -248.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.253000 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.519 local terms energy: -132.398430 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -24.976 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -199.133440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.133440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.133440 (E_RNA) where: Base-Base interactions energy: -76.407 where: short stacking energy: -42.604 Base-Backbone interact. energy: 0.067 local terms energy: -122.793515 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: 15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -187.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.194071 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.901 local terms energy: -120.925910 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -13.385 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -795.442474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.442474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.442474 (E_RNA) where: Base-Base interactions energy: -542.510 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.836 local terms energy: -252.096987 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -77.264 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -754.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.012488 (E_RNA) where: Base-Base interactions energy: -496.279 where: short stacking energy: -211.439 Base-Backbone interact. energy: -3.073 local terms energy: -254.660252 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -719.414355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.414355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.414355 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -219.867 Base-Backbone interact. energy: -1.861 local terms energy: -256.561082 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -81.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -652.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254996 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -208.325 Base-Backbone interact. energy: -0.401 local terms energy: -221.144488 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -52.709 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -585.012272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012272 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -178.103 Base-Backbone interact. energy: -1.292 local terms energy: -212.219060 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -46.803 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -393.974336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.974336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.974336 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -113.650 Base-Backbone interact. energy: 1.467 local terms energy: -180.311544 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -22.717 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -373.084746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.084746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084746 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -115.892 Base-Backbone interact. energy: 2.247 local terms energy: -176.732644 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -235.415229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415229 (E_RNA) where: Base-Base interactions energy: -75.573 where: short stacking energy: -58.923 Base-Backbone interact. energy: -0.810 local terms energy: -159.031446 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -193.452190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.452190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.452190 (E_RNA) where: Base-Base interactions energy: -67.151 where: short stacking energy: -60.905 Base-Backbone interact. energy: -1.078 local terms energy: -125.223747 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -196.788288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.788288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.788288 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.649 local terms energy: -128.486778 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: 7.511 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: 102 Temperature: 0.900000 Total energy: -764.979711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.979711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.979711 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -219.339 Base-Backbone interact. energy: -2.150 local terms energy: -259.222824 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -786.017845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.017845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.017845 (E_RNA) where: Base-Base interactions energy: -538.439 where: short stacking energy: -231.994 Base-Backbone interact. energy: -0.026 local terms energy: -247.552050 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -80.949 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: 102 Temperature: 1.000000 Total energy: -707.046318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.046318 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -217.534 Base-Backbone interact. energy: -0.860 local terms energy: -235.634656 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -69.344 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -658.049621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.049621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.049621 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -191.877 Base-Backbone interact. energy: 1.063 local terms energy: -223.460599 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -64.052 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -602.252950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252950 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -180.205 Base-Backbone interact. energy: -1.257 local terms energy: -204.408911 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.162 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -394.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.292313 (E_RNA) where: Base-Base interactions energy: -221.230 where: short stacking energy: -123.578 Base-Backbone interact. energy: 2.914 local terms energy: -175.975567 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -380.198668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198668 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.302 local terms energy: -176.560523 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -218.984478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984478 (E_RNA) where: Base-Base interactions energy: -94.420 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.035 local terms energy: -124.529363 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -15.784 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -209.402924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.402924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.402924 (E_RNA) where: Base-Base interactions energy: -81.858 where: short stacking energy: -72.841 Base-Backbone interact. energy: 3.415 local terms energy: -130.960215 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.216 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -199.389724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.389724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.389724 (E_RNA) where: Base-Base interactions energy: -58.451 where: short stacking energy: -50.998 Base-Backbone interact. energy: 2.802 local terms energy: -143.739989 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -773.112015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.112015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.112015 (E_RNA) where: Base-Base interactions energy: -524.693 where: short stacking energy: -229.010 Base-Backbone interact. energy: -1.202 local terms energy: -247.217064 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -795.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.814262 (E_RNA) where: Base-Base interactions energy: -549.091 where: short stacking energy: -236.582 Base-Backbone interact. energy: -0.709 local terms energy: -246.014264 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -709.193578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.193578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.193578 (E_RNA) where: Base-Base interactions energy: -482.940 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.257 local terms energy: -225.996068 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -67.047 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -660.267542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.267542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.267542 (E_RNA) where: Base-Base interactions energy: -447.476 where: short stacking energy: -206.439 Base-Backbone interact. energy: -0.092 local terms energy: -212.700059 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -54.329 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -584.660221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660221 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -184.842 Base-Backbone interact. energy: 0.165 local terms energy: -219.707115 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -449.090370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.090370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.090370 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -143.274 Base-Backbone interact. energy: -1.507 local terms energy: -191.931825 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -359.627397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.627397 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.168 local terms energy: -161.626284 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -213.712163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.712163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712163 (E_RNA) where: Base-Base interactions energy: -79.259 where: short stacking energy: -67.329 Base-Backbone interact. energy: 8.904 local terms energy: -143.356882 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -212.537324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.537324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.537324 (E_RNA) where: Base-Base interactions energy: -70.579 where: short stacking energy: -62.311 Base-Backbone interact. energy: -0.436 local terms energy: -141.521965 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -29.827 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -181.434093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.434093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.434093 (E_RNA) where: Base-Base interactions energy: -63.085 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.782 local terms energy: -117.566939 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: 7.734 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -749.291293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.291293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.291293 (E_RNA) where: Base-Base interactions energy: -511.491 where: short stacking energy: -221.738 Base-Backbone interact. energy: -1.588 local terms energy: -236.212511 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -782.222539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.222539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.222539 (E_RNA) where: Base-Base interactions energy: -537.666 where: short stacking energy: -232.190 Base-Backbone interact. energy: -0.005 local terms energy: -244.551005 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -710.625697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.625697 (E_RNA) where: Base-Base interactions energy: -463.308 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.683 local terms energy: -246.635256 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -634.077826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.077826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.077826 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -184.223 Base-Backbone interact. energy: -0.433 local terms energy: -223.859231 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -60.407 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: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -572.350208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350208 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -178.806 Base-Backbone interact. energy: 0.683 local terms energy: -203.373791 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -52.599 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -421.310413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.310413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.310413 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -109.658 Base-Backbone interact. energy: -1.692 local terms energy: -186.908131 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -389.652067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.652067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.652067 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -121.238 Base-Backbone interact. energy: 0.774 local terms energy: -166.761213 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -217.790493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.790493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.790493 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -71.135 Base-Backbone interact. energy: 1.830 local terms energy: -136.548810 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -18.407 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -198.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003359 (E_RNA) where: Base-Base interactions energy: -66.208 where: short stacking energy: -62.242 Base-Backbone interact. energy: 0.339 local terms energy: -132.134586 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -181.913403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913403 (E_RNA) where: Base-Base interactions energy: -67.511 where: short stacking energy: -52.193 Base-Backbone interact. energy: 0.345 local terms energy: -114.747569 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: 7.872 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -746.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.783878 (E_RNA) where: Base-Base interactions energy: -504.897 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.979 local terms energy: -240.907516 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -763.879138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.879138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.879138 (E_RNA) where: Base-Base interactions energy: -520.928 where: short stacking energy: -209.277 Base-Backbone interact. energy: -1.297 local terms energy: -241.654762 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -65.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -709.738599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.738599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.738599 (E_RNA) where: Base-Base interactions energy: -469.652 where: short stacking energy: -207.563 Base-Backbone interact. energy: -0.556 local terms energy: -239.530466 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -67.654 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -666.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762974 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -207.633 Base-Backbone interact. energy: -0.852 local terms energy: -227.081837 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -66.591 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.494943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494943 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.817 local terms energy: -209.802608 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -409.577662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.577662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.577662 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -110.170 Base-Backbone interact. energy: -2.830 local terms energy: -189.765715 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -367.068455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.068455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.068455 (E_RNA) where: Base-Base interactions energy: -207.191 where: short stacking energy: -101.770 Base-Backbone interact. energy: -1.813 local terms energy: -158.064827 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -15.993 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -223.216553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.216553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.216553 (E_RNA) where: Base-Base interactions energy: -73.890 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.282 local terms energy: -149.044980 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -216.965895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965895 (E_RNA) where: Base-Base interactions energy: -83.361 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.151 local terms energy: -133.453747 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: 3.296 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -198.823129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.823129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.823129 (E_RNA) where: Base-Base interactions energy: -74.970 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.757 local terms energy: -123.096813 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -773.136402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.136402 (E_RNA) where: Base-Base interactions energy: -525.275 where: short stacking energy: -216.448 Base-Backbone interact. energy: -0.249 local terms energy: -247.612086 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -775.584505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.584505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.584505 (E_RNA) where: Base-Base interactions energy: -515.942 where: short stacking energy: -217.009 Base-Backbone interact. energy: -1.730 local terms energy: -257.912317 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -707.238151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.238151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.238151 (E_RNA) where: Base-Base interactions energy: -475.756 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.365 local terms energy: -231.117458 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -73.191 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -677.883956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.883956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.883956 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -218.271 Base-Backbone interact. energy: -0.237 local terms energy: -233.689340 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -69.177 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -593.474909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474909 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -171.465 Base-Backbone interact. energy: 4.620 local terms energy: -215.856435 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -395.210866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210866 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.582 local terms energy: -148.799405 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -369.909498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909498 (E_RNA) where: Base-Base interactions energy: -192.479 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.331 local terms energy: -177.099295 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -17.680 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -220.779389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779389 (E_RNA) where: Base-Base interactions energy: -74.565 where: short stacking energy: -73.474 Base-Backbone interact. energy: -0.238 local terms energy: -145.976781 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -1.324 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -191.349356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.349356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.349356 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -47.938 Base-Backbone interact. energy: -0.314 local terms energy: -120.402060 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 8.425 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -199.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657196 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.646 local terms energy: -128.592705 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -0.870 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -753.148138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.148138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.148138 (E_RNA) where: Base-Base interactions energy: -498.069 where: short stacking energy: -225.192 Base-Backbone interact. energy: -0.551 local terms energy: -254.527938 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -806.616670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.616670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.616670 (E_RNA) where: Base-Base interactions energy: -543.387 where: short stacking energy: -232.607 Base-Backbone interact. energy: -0.151 local terms energy: -263.078725 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -79.118 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: 107 Temperature: 1.000000 Total energy: -715.860213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.860213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.860213 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -230.116 Base-Backbone interact. energy: -0.480 local terms energy: -244.857756 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -73.409 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -668.056076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.056076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.056076 (E_RNA) where: Base-Base interactions energy: -446.019 where: short stacking energy: -201.819 Base-Backbone interact. energy: -0.893 local terms energy: -221.144818 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -60.018 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -587.477928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477928 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -170.751 Base-Backbone interact. energy: -1.354 local terms energy: -198.110599 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -422.824085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.824085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.824085 (E_RNA) where: Base-Base interactions energy: -236.036 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.767 local terms energy: -186.021549 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -382.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.834218 (E_RNA) where: Base-Base interactions energy: -219.428 where: short stacking energy: -108.323 Base-Backbone interact. energy: -1.070 local terms energy: -162.336643 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -22.556 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -260.060212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.060212 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.327 local terms energy: -140.051185 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -206.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326008 (E_RNA) where: Base-Base interactions energy: -76.774 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.734 local terms energy: -128.817341 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.733 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -196.029829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.029829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.029829 (E_RNA) where: Base-Base interactions energy: -57.239 where: short stacking energy: -33.218 Base-Backbone interact. energy: 0.052 local terms energy: -138.842915 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 9.053 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: 108 Temperature: 0.900000 Total energy: -808.603462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.603462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.603462 (E_RNA) where: Base-Base interactions energy: -548.116 where: short stacking energy: -231.579 Base-Backbone interact. energy: -1.505 local terms energy: -258.983190 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -82.273 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -756.383064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.383064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.383064 (E_RNA) where: Base-Base interactions energy: -501.976 where: short stacking energy: -216.159 Base-Backbone interact. energy: -0.881 local terms energy: -253.525770 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -651.977547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.977547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.977547 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -198.287 Base-Backbone interact. energy: -0.294 local terms energy: -219.305313 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -54.960 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -693.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.138681 (E_RNA) where: Base-Base interactions energy: -451.779 where: short stacking energy: -196.712 Base-Backbone interact. energy: -0.819 local terms energy: -240.540365 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -570.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779020 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -170.924 Base-Backbone interact. energy: -2.080 local terms energy: -200.478377 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -470.929586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929586 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.754 local terms energy: -188.624646 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -413.431894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.431894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.431894 (E_RNA) where: Base-Base interactions energy: -251.784 where: short stacking energy: -139.312 Base-Backbone interact. energy: 1.313 local terms energy: -162.960626 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -230.038399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.038399 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.331 local terms energy: -160.524372 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -209.657430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.657430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.657430 (E_RNA) where: Base-Base interactions energy: -76.496 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.423 local terms energy: -132.738854 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -7.677 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -200.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.994697 (E_RNA) where: Base-Base interactions energy: -53.625 where: short stacking energy: -44.330 Base-Backbone interact. energy: 0.626 local terms energy: -147.995655 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -21.467 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -798.123969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.123969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.123969 (E_RNA) where: Base-Base interactions energy: -546.124 where: short stacking energy: -237.677 Base-Backbone interact. energy: -0.679 local terms energy: -251.320663 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -760.381424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.381424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.381424 (E_RNA) where: Base-Base interactions energy: -505.587 where: short stacking energy: -206.778 Base-Backbone interact. energy: -1.895 local terms energy: -252.899890 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -72.603 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -680.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.629148 (E_RNA) where: Base-Base interactions energy: -448.088 where: short stacking energy: -210.032 Base-Backbone interact. energy: -1.090 local terms energy: -231.451012 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -704.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.187147 (E_RNA) where: Base-Base interactions energy: -466.303 where: short stacking energy: -227.341 Base-Backbone interact. energy: -0.501 local terms energy: -237.383283 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -551.107288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107288 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -168.145 Base-Backbone interact. energy: -1.261 local terms energy: -201.647409 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -40.058 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -494.197967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.197967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.197967 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -125.784 Base-Backbone interact. energy: -2.121 local terms energy: -184.938300 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -382.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.699761 (E_RNA) where: Base-Base interactions energy: -217.168 where: short stacking energy: -120.871 Base-Backbone interact. energy: -1.221 local terms energy: -164.311050 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -17.138 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -236.057485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057485 (E_RNA) where: Base-Base interactions energy: -104.628 where: short stacking energy: -85.749 Base-Backbone interact. energy: 0.050 local terms energy: -131.479882 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.747 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -214.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.016498 (E_RNA) where: Base-Base interactions energy: -70.705 where: short stacking energy: -57.887 Base-Backbone interact. energy: 0.289 local terms energy: -143.600219 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: 4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -223.213488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213488 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -79.584 Base-Backbone interact. energy: 0.046 local terms energy: -134.964848 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -10.261 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -793.500251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.500251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.500251 (E_RNA) where: Base-Base interactions energy: -544.196 where: short stacking energy: -228.434 Base-Backbone interact. energy: 0.339 local terms energy: -249.643047 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -78.265 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: 110 Temperature: 0.950000 Total energy: -745.073847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.073847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.073847 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -217.921 Base-Backbone interact. energy: -1.104 local terms energy: -251.127647 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -722.846077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.846077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.846077 (E_RNA) where: Base-Base interactions energy: -483.243 where: short stacking energy: -232.515 Base-Backbone interact. energy: -0.225 local terms energy: -239.378342 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -638.445334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.445334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.445334 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -205.254 Base-Backbone interact. energy: 0.748 local terms energy: -218.857023 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -59.787 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -566.567990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567990 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.770 local terms energy: -193.748016 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -46.297 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -454.011252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011252 (E_RNA) where: Base-Base interactions energy: -271.791 where: short stacking energy: -114.250 Base-Backbone interact. energy: -1.549 local terms energy: -180.671618 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -371.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563210 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -126.399 Base-Backbone interact. energy: -1.120 local terms energy: -140.548733 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -15.172 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -230.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930712 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -58.334 Base-Backbone interact. energy: 1.428 local terms energy: -144.662549 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -25.336 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -203.886630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886630 (E_RNA) where: Base-Base interactions energy: -55.623 where: short stacking energy: -47.138 Base-Backbone interact. energy: -1.617 local terms energy: -146.646856 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: 4.743 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -197.792259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.792259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.792259 (E_RNA) where: Base-Base interactions energy: -78.466 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.334 local terms energy: -118.992368 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -813.985575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.985575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.985575 (E_RNA) where: Base-Base interactions energy: -560.774 where: short stacking energy: -248.203 Base-Backbone interact. energy: -0.623 local terms energy: -252.589119 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -78.203 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -732.736572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.736572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.736572 (E_RNA) where: Base-Base interactions energy: -481.944 where: short stacking energy: -221.130 Base-Backbone interact. energy: -0.392 local terms energy: -250.401173 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -716.185593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.185593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.185593 (E_RNA) where: Base-Base interactions energy: -487.324 where: short stacking energy: -212.340 Base-Backbone interact. energy: -0.408 local terms energy: -228.453277 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -625.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.961788 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -206.639 Base-Backbone interact. energy: -1.509 local terms energy: -203.541473 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -566.590180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590180 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -162.201 Base-Backbone interact. energy: 0.297 local terms energy: -212.184222 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -517.208995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208995 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -155.003 Base-Backbone interact. energy: 0.500 local terms energy: -172.265014 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -398.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.380940 (E_RNA) where: Base-Base interactions energy: -245.125 where: short stacking energy: -114.634 Base-Backbone interact. energy: -2.472 local terms energy: -150.783109 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -26.729 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -231.114453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.114453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.114453 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -53.862 Base-Backbone interact. energy: 0.992 local terms energy: -146.312420 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: 1.836 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -197.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.662491 (E_RNA) where: Base-Base interactions energy: -62.175 where: short stacking energy: -60.401 Base-Backbone interact. energy: -1.406 local terms energy: -134.081537 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -211.305846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.305846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.305846 (E_RNA) where: Base-Base interactions energy: -94.974 where: short stacking energy: -62.991 Base-Backbone interact. energy: 1.096 local terms energy: -117.428301 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: 8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -815.139066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.139066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.139066 (E_RNA) where: Base-Base interactions energy: -543.878 where: short stacking energy: -231.894 Base-Backbone interact. energy: -1.001 local terms energy: -270.259648 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -82.501 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: 112 Temperature: 0.950000 Total energy: -722.685060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.685060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.685060 (E_RNA) where: Base-Base interactions energy: -470.338 where: short stacking energy: -208.780 Base-Backbone interact. energy: -0.820 local terms energy: -251.527931 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -716.445568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445568 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -200.510 Base-Backbone interact. energy: -0.783 local terms energy: -234.298398 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -64.658 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -626.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.017808 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.492 local terms energy: -232.327135 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -59.219 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.719005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.719005 (E_RNA) where: Base-Base interactions energy: -349.111 where: short stacking energy: -146.935 Base-Backbone interact. energy: 1.822 local terms energy: -198.429389 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.450672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450672 (E_RNA) where: Base-Base interactions energy: -351.211 where: short stacking energy: -148.624 Base-Backbone interact. energy: -2.027 local terms energy: -188.212639 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -39.438 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -397.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441908 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -114.360 Base-Backbone interact. energy: 0.000 local terms energy: -179.677245 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -220.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523324 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.709 local terms energy: -134.314513 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: 5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -222.297588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.297588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.297588 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -60.499 Base-Backbone interact. energy: 3.205 local terms energy: -142.557858 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -191.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.919686 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -67.382 Base-Backbone interact. energy: 3.177 local terms energy: -123.245029 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -8.949 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -803.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.330451 (E_RNA) where: Base-Base interactions energy: -549.566 where: short stacking energy: -237.499 Base-Backbone interact. energy: -0.359 local terms energy: -253.405929 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -77.997 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -743.708122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.708122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.708122 (E_RNA) where: Base-Base interactions energy: -491.695 where: short stacking energy: -219.366 Base-Backbone interact. energy: 0.429 local terms energy: -252.442175 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -68.631 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -728.033301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.033301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.033301 (E_RNA) where: Base-Base interactions energy: -485.685 where: short stacking energy: -207.524 Base-Backbone interact. energy: -0.809 local terms energy: -241.539532 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -55.630 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -631.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.819104 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -188.518 Base-Backbone interact. energy: 3.525 local terms energy: -226.291421 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -590.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128518 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -175.265 Base-Backbone interact. energy: 1.330 local terms energy: -206.464866 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.429996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.429996 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.916 local terms energy: -182.622059 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -434.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120589 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -126.603 Base-Backbone interact. energy: -3.135 local terms energy: -159.753127 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -237.044162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.044162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.044162 (E_RNA) where: Base-Base interactions energy: -86.173 where: short stacking energy: -60.434 Base-Backbone interact. energy: -1.292 local terms energy: -149.579760 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -218.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680399 (E_RNA) where: Base-Base interactions energy: -85.791 where: short stacking energy: -68.178 Base-Backbone interact. energy: 0.680 local terms energy: -133.568929 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: 10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -185.339121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.339121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.339121 (E_RNA) where: Base-Base interactions energy: -64.059 where: short stacking energy: -50.523 Base-Backbone interact. energy: -1.589 local terms energy: -119.691032 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -14.387 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -796.319021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.319021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.319021 (E_RNA) where: Base-Base interactions energy: -541.835 where: short stacking energy: -215.170 Base-Backbone interact. energy: -0.037 local terms energy: -254.447585 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -77.355 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -734.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.078303 (E_RNA) where: Base-Base interactions energy: -483.133 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.740 local terms energy: -250.205552 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -711.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.577822 (E_RNA) where: Base-Base interactions energy: -478.192 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.525 local terms energy: -232.861751 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -67.307 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -634.824160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.824160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.824160 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -188.395 Base-Backbone interact. energy: -0.059 local terms energy: -226.387641 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -540.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159961 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.316 local terms energy: -188.499246 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -536.091766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091766 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.442 local terms energy: -178.395625 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -414.001987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.001987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.001987 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -113.174 Base-Backbone interact. energy: 1.472 local terms energy: -160.532607 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -243.443617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.443617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.443617 (E_RNA) where: Base-Base interactions energy: -98.722 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.736 local terms energy: -143.985542 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -199.749258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749258 (E_RNA) where: Base-Base interactions energy: -72.222 where: short stacking energy: -48.175 Base-Backbone interact. energy: -0.840 local terms energy: -126.687439 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -199.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960808 (E_RNA) where: Base-Base interactions energy: -76.879 where: short stacking energy: -68.073 Base-Backbone interact. energy: -0.447 local terms energy: -122.635314 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -24.973 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -802.206366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.206366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.206366 (E_RNA) where: Base-Base interactions energy: -536.529 where: short stacking energy: -233.877 Base-Backbone interact. energy: -2.310 local terms energy: -263.367179 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -79.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -709.483003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.483003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.483003 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -214.176 Base-Backbone interact. energy: -0.890 local terms energy: -231.903757 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -67.219 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: 115 Temperature: 1.000000 Total energy: -722.484656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.484656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.484656 (E_RNA) where: Base-Base interactions energy: -485.442 where: short stacking energy: -220.845 Base-Backbone interact. energy: 1.597 local terms energy: -238.638880 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -71.284 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -575.688474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688474 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -167.075 Base-Backbone interact. energy: -2.487 local terms energy: -205.346454 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -46.145 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -638.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.568573 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -200.234 Base-Backbone interact. energy: -0.861 local terms energy: -218.169459 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -62.012 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -548.624690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624690 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -178.010 Base-Backbone interact. energy: -0.786 local terms energy: -213.602132 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -59.866 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -404.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.824111 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -112.978 Base-Backbone interact. energy: -3.387 local terms energy: -180.218928 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -25.000 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -222.694061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694061 (E_RNA) where: Base-Base interactions energy: -87.946 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.765 local terms energy: -133.983722 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -207.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141759 (E_RNA) where: Base-Base interactions energy: -76.427 where: short stacking energy: -51.442 Base-Backbone interact. energy: 0.347 local terms energy: -131.061688 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -12.401 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -184.716056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.716056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.716056 (E_RNA) where: Base-Base interactions energy: -53.648 where: short stacking energy: -53.433 Base-Backbone interact. energy: -1.174 local terms energy: -129.893468 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.880 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -809.576388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.576388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.576388 (E_RNA) where: Base-Base interactions energy: -545.330 where: short stacking energy: -233.515 Base-Backbone interact. energy: -0.888 local terms energy: -263.358449 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -76.792 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -722.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.229747 (E_RNA) where: Base-Base interactions energy: -476.482 where: short stacking energy: -215.109 Base-Backbone interact. energy: -0.959 local terms energy: -244.788908 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -718.706185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.706185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.706185 (E_RNA) where: Base-Base interactions energy: -469.877 where: short stacking energy: -206.582 Base-Backbone interact. energy: -0.341 local terms energy: -248.488186 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -601.787470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787470 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.471 local terms energy: -209.626417 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -600.783341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783341 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -187.089 Base-Backbone interact. energy: 0.368 local terms energy: -225.503314 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -620.328001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.328001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.328001 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -180.961 Base-Backbone interact. energy: -1.346 local terms energy: -214.427628 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -61.273 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: 116 Temperature: 1.200000 Total energy: -364.533227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.533227 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -101.676 Base-Backbone interact. energy: 1.915 local terms energy: -140.970091 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -233.433460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.433460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433460 (E_RNA) where: Base-Base interactions energy: -82.395 where: short stacking energy: -56.636 Base-Backbone interact. energy: -1.306 local terms energy: -149.732285 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -23.675 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -203.077414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.077414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.077414 (E_RNA) where: Base-Base interactions energy: -83.890 where: short stacking energy: -42.386 Base-Backbone interact. energy: 0.654 local terms energy: -119.841538 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: 10.413 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -213.147285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.147285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147285 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -58.716 Base-Backbone interact. energy: -1.242 local terms energy: -139.843355 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -803.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.964171 (E_RNA) where: Base-Base interactions energy: -543.903 where: short stacking energy: -245.378 Base-Backbone interact. energy: -0.795 local terms energy: -259.265706 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -746.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.188733 (E_RNA) where: Base-Base interactions energy: -508.002 where: short stacking energy: -221.373 Base-Backbone interact. energy: -0.831 local terms energy: -237.355856 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -717.866436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.866436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.866436 (E_RNA) where: Base-Base interactions energy: -469.044 where: short stacking energy: -226.440 Base-Backbone interact. energy: -0.049 local terms energy: -248.773476 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -586.552446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.552446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552446 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -160.765 Base-Backbone interact. energy: 1.429 local terms energy: -201.857794 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -600.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144087 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.879 local terms energy: -203.608474 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -593.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174204 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -188.802 Base-Backbone interact. energy: -2.397 local terms energy: -195.922287 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -409.872137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.872137 (E_RNA) where: Base-Base interactions energy: -229.067 where: short stacking energy: -107.674 Base-Backbone interact. energy: -1.027 local terms energy: -179.778194 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -239.693792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.693792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.693792 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -82.418 Base-Backbone interact. energy: 1.537 local terms energy: -137.784057 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -215.276278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.276278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.276278 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -79.031 Base-Backbone interact. energy: 2.385 local terms energy: -135.800156 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -5.669 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -194.677930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.677930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.677930 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -60.470 Base-Backbone interact. energy: -0.197 local terms energy: -131.888161 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.196 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -802.739028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.739028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.739028 (E_RNA) where: Base-Base interactions energy: -539.201 where: short stacking energy: -241.724 Base-Backbone interact. energy: -1.194 local terms energy: -262.344671 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -77.222 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -734.998623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.998623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.998623 (E_RNA) where: Base-Base interactions energy: -491.471 where: short stacking energy: -218.106 Base-Backbone interact. energy: -0.488 local terms energy: -243.040269 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -68.114 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -710.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.097120 (E_RNA) where: Base-Base interactions energy: -461.104 where: short stacking energy: -208.818 Base-Backbone interact. energy: -0.921 local terms energy: -248.071449 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -603.049032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049032 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -161.843 Base-Backbone interact. energy: -1.907 local terms energy: -194.599340 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -619.051425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.051425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051425 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -189.692 Base-Backbone interact. energy: -0.520 local terms energy: -212.794556 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -523.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992116 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -144.611 Base-Backbone interact. energy: -2.819 local terms energy: -189.646763 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -31.161 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -401.194098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.194098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.194098 (E_RNA) where: Base-Base interactions energy: -249.456 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.633 local terms energy: -151.104691 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -232.292441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.292441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.292441 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.546 local terms energy: -136.302637 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -9.890 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -206.104468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.104468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.104468 (E_RNA) where: Base-Base interactions energy: -70.227 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.609 local terms energy: -135.269291 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.049 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -196.917917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.917917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.917917 (E_RNA) where: Base-Base interactions energy: -66.826 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.501 local terms energy: -129.590068 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -799.519896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.519896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.519896 (E_RNA) where: Base-Base interactions energy: -532.134 where: short stacking energy: -231.979 Base-Backbone interact. energy: -0.884 local terms energy: -266.501395 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -715.311949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.311949 (E_RNA) where: Base-Base interactions energy: -481.522 where: short stacking energy: -216.150 Base-Backbone interact. energy: -1.066 local terms energy: -232.723893 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -68.256 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -716.861478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.861478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.861478 (E_RNA) where: Base-Base interactions energy: -488.399 where: short stacking energy: -217.646 Base-Backbone interact. energy: 0.541 local terms energy: -229.002848 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -644.281602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.281602 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -197.228 Base-Backbone interact. energy: -0.923 local terms energy: -213.996423 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -53.981 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -583.023907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023907 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.603 local terms energy: -200.276796 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -541.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231032 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -162.534 Base-Backbone interact. energy: -1.182 local terms energy: -185.996096 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -459.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.928031 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.861 local terms energy: -183.137256 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -31.575 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: 119 Temperature: 1.250000 Total energy: -232.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.661665 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -59.003 Base-Backbone interact. energy: -0.391 local terms energy: -159.170506 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -30.089 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -204.048314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048314 (E_RNA) where: Base-Base interactions energy: -82.742 where: short stacking energy: -63.179 Base-Backbone interact. energy: 0.417 local terms energy: -121.722922 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -0.823 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -200.648266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.648266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.648266 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -72.285 Base-Backbone interact. energy: 1.549 local terms energy: -129.780487 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.906 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -807.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.621764 (E_RNA) where: Base-Base interactions energy: -536.202 where: short stacking energy: -234.774 Base-Backbone interact. energy: -0.615 local terms energy: -270.805032 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -738.250835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.250835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.250835 (E_RNA) where: Base-Base interactions energy: -490.795 where: short stacking energy: -216.690 Base-Backbone interact. energy: -0.009 local terms energy: -247.447104 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -630.129497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.129497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.129497 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -187.495 Base-Backbone interact. energy: -1.551 local terms energy: -209.851565 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -693.225993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.225993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.225993 (E_RNA) where: Base-Base interactions energy: -461.622 where: short stacking energy: -207.270 Base-Backbone interact. energy: -1.243 local terms energy: -230.360615 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -588.716357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716357 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -170.772 Base-Backbone interact. energy: 0.757 local terms energy: -208.936208 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -558.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.353891 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -147.986 Base-Backbone interact. energy: 0.642 local terms energy: -188.925941 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -44.875 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -483.923653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.923653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.923653 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -135.533 Base-Backbone interact. energy: -1.071 local terms energy: -185.999442 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -224.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095197 (E_RNA) where: Base-Base interactions energy: -84.223 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.136 local terms energy: -139.735967 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -11.716 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -227.845111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.845111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.845111 (E_RNA) where: Base-Base interactions energy: -103.950 where: short stacking energy: -62.486 Base-Backbone interact. energy: -2.390 local terms energy: -121.505172 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.841 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -195.636540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.636540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.636540 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -62.418 Base-Backbone interact. energy: 0.121 local terms energy: -122.348196 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -7.114 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -803.067294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.067294 (E_RNA) where: Base-Base interactions energy: -560.222 where: short stacking energy: -225.262 Base-Backbone interact. energy: -0.921 local terms energy: -241.924491 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -729.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439456 (E_RNA) where: Base-Base interactions energy: -481.908 where: short stacking energy: -215.261 Base-Backbone interact. energy: -0.143 local terms energy: -247.389047 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -652.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.439032 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -191.387 Base-Backbone interact. energy: -0.931 local terms energy: -239.856778 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -698.324212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.324212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.324212 (E_RNA) where: Base-Base interactions energy: -471.227 where: short stacking energy: -188.519 Base-Backbone interact. energy: 2.132 local terms energy: -229.229241 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -59.440 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -586.661607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661607 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.381 local terms energy: -201.595761 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -48.051 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -559.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191190 (E_RNA) where: Base-Base interactions energy: -357.787 where: short stacking energy: -145.843 Base-Backbone interact. energy: -1.798 local terms energy: -199.606469 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -462.117725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.117725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.117725 (E_RNA) where: Base-Base interactions energy: -288.498 where: short stacking energy: -132.442 Base-Backbone interact. energy: -1.008 local terms energy: -172.612146 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -218.412599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.412599 (E_RNA) where: Base-Base interactions energy: -61.725 where: short stacking energy: -51.644 Base-Backbone interact. energy: -1.095 local terms energy: -155.592983 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -5.100 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -247.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.613738 (E_RNA) where: Base-Base interactions energy: -112.460 where: short stacking energy: -70.559 Base-Backbone interact. energy: 3.156 local terms energy: -138.309949 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -182.078199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.078199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.078199 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -66.917 Base-Backbone interact. energy: -1.843 local terms energy: -110.635943 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -804.936797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.936797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.936797 (E_RNA) where: Base-Base interactions energy: -545.479 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.557 local terms energy: -258.901015 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -750.406593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.406593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.406593 (E_RNA) where: Base-Base interactions energy: -506.970 where: short stacking energy: -228.012 Base-Backbone interact. energy: -0.726 local terms energy: -242.710799 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -69.672 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -708.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.017199 (E_RNA) where: Base-Base interactions energy: -481.635 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.410 local terms energy: -225.972038 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -648.654680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.654680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.654680 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -192.488 Base-Backbone interact. energy: -0.071 local terms energy: -236.580375 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -59.043 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -575.164709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164709 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.742 local terms energy: -206.291908 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -567.738412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738412 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -173.531 Base-Backbone interact. energy: 0.892 local terms energy: -199.212571 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -48.971 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -428.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.169938 (E_RNA) where: Base-Base interactions energy: -253.377 where: short stacking energy: -116.783 Base-Backbone interact. energy: 0.147 local terms energy: -174.939560 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -228.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.382411 (E_RNA) where: Base-Base interactions energy: -92.543 where: short stacking energy: -68.901 Base-Backbone interact. energy: 0.174 local terms energy: -136.013951 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -13.143 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -229.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.107728 (E_RNA) where: Base-Base interactions energy: -104.498 where: short stacking energy: -65.697 Base-Backbone interact. energy: 5.343 local terms energy: -129.952990 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -186.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968470 (E_RNA) where: Base-Base interactions energy: -50.869 where: short stacking energy: -34.059 Base-Backbone interact. energy: -2.271 local terms energy: -133.828632 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: 14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -799.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.117003 (E_RNA) where: Base-Base interactions energy: -539.357 where: short stacking energy: -230.831 Base-Backbone interact. energy: 0.821 local terms energy: -260.580938 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -736.705735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.705735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.705735 (E_RNA) where: Base-Base interactions energy: -481.000 where: short stacking energy: -221.419 Base-Backbone interact. energy: -0.560 local terms energy: -255.145188 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -710.945899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.945899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.945899 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -203.346 Base-Backbone interact. energy: -1.877 local terms energy: -242.778799 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -656.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.705729 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -198.570 Base-Backbone interact. energy: -0.337 local terms energy: -237.780427 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -61.909 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -578.091861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.091861 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -169.020 Base-Backbone interact. energy: -3.354 local terms energy: -204.856306 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -37.095 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -526.332140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332140 (E_RNA) where: Base-Base interactions energy: -318.215 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.558 local terms energy: -207.559097 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -429.631148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.631148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.631148 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.651 local terms energy: -176.719330 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -279.734055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.734055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.734055 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.338 local terms energy: -157.927109 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -205.087199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.087199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.087199 (E_RNA) where: Base-Base interactions energy: -82.729 where: short stacking energy: -67.136 Base-Backbone interact. energy: -1.322 local terms energy: -121.036322 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -204.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.862610 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -69.503 Base-Backbone interact. energy: 0.734 local terms energy: -111.088935 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: 4.577 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -798.514400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.514400 (E_RNA) where: Base-Base interactions energy: -546.933 where: short stacking energy: -233.389 Base-Backbone interact. energy: -1.255 local terms energy: -250.326700 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -736.713151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.713151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.713151 (E_RNA) where: Base-Base interactions energy: -493.376 where: short stacking energy: -232.247 Base-Backbone interact. energy: 0.319 local terms energy: -243.656013 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -80.137 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -708.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.321945 (E_RNA) where: Base-Base interactions energy: -475.594 where: short stacking energy: -209.212 Base-Backbone interact. energy: -1.107 local terms energy: -231.621625 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -648.179112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.179112 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -192.772 Base-Backbone interact. energy: -1.554 local terms energy: -224.675233 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -562.138237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138237 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -146.545 Base-Backbone interact. energy: -2.667 local terms energy: -191.322434 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -520.318015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318015 (E_RNA) where: Base-Base interactions energy: -310.692 where: short stacking energy: -149.952 Base-Backbone interact. energy: 0.004 local terms energy: -209.630025 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -453.793699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.793699 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.590 local terms energy: -167.843459 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -33.814 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: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -226.130079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.130079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.130079 (E_RNA) where: Base-Base interactions energy: -93.952 where: short stacking energy: -66.463 Base-Backbone interact. energy: 0.562 local terms energy: -132.740608 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.212 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -224.053813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.053813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.053813 (E_RNA) where: Base-Base interactions energy: -78.253 where: short stacking energy: -60.510 Base-Backbone interact. energy: -0.920 local terms energy: -144.881053 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -6.758 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -190.443945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.443945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.443945 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -57.685 Base-Backbone interact. energy: 0.969 local terms energy: -117.348877 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: 11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -812.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.081174 (E_RNA) where: Base-Base interactions energy: -550.021 where: short stacking energy: -227.202 Base-Backbone interact. energy: -1.039 local terms energy: -261.021639 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -81.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -740.814961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.814961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.814961 (E_RNA) where: Base-Base interactions energy: -492.284 where: short stacking energy: -220.052 Base-Backbone interact. energy: 2.803 local terms energy: -251.333688 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -734.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.581046 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -210.546 Base-Backbone interact. energy: 0.398 local terms energy: -241.711246 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -642.411442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.411442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.411442 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -183.958 Base-Backbone interact. energy: -1.341 local terms energy: -212.599134 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -58.006 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -526.332750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332750 (E_RNA) where: Base-Base interactions energy: -336.765 where: short stacking energy: -151.249 Base-Backbone interact. energy: -1.563 local terms energy: -188.005339 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -40.695 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -512.368594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368594 (E_RNA) where: Base-Base interactions energy: -308.619 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.752 local terms energy: -202.997490 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -48.987 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -453.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.854065 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -119.647 Base-Backbone interact. energy: -1.989 local terms energy: -191.014080 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -227.214195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.214195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.214195 (E_RNA) where: Base-Base interactions energy: -84.932 where: short stacking energy: -67.508 Base-Backbone interact. energy: -1.096 local terms energy: -141.186444 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -29.451 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -199.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.853939 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -50.488 Base-Backbone interact. energy: 0.422 local terms energy: -139.316342 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -24.622 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -197.942423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.942423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.942423 (E_RNA) where: Base-Base interactions energy: -77.906 where: short stacking energy: -71.626 Base-Backbone interact. energy: 0.035 local terms energy: -120.072333 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -818.419274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.419274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.419274 (E_RNA) where: Base-Base interactions energy: -548.053 where: short stacking energy: -230.485 Base-Backbone interact. energy: -1.663 local terms energy: -268.703542 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -737.793756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.793756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.793756 (E_RNA) where: Base-Base interactions energy: -482.474 where: short stacking energy: -226.304 Base-Backbone interact. energy: -0.512 local terms energy: -254.808080 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -72.050 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -730.483827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.483827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.483827 (E_RNA) where: Base-Base interactions energy: -486.257 where: short stacking energy: -218.721 Base-Backbone interact. energy: -0.211 local terms energy: -244.015722 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -74.384 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -636.054182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.054182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.054182 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.488 local terms energy: -226.472575 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -62.288 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -559.626849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626849 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -163.877 Base-Backbone interact. energy: -2.018 local terms energy: -198.315993 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -496.295674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.295674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.295674 (E_RNA) where: Base-Base interactions energy: -306.720 where: short stacking energy: -143.908 Base-Backbone interact. energy: -1.293 local terms energy: -188.282633 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -41.847 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -444.262762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.262762 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.457 local terms energy: -183.429692 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -229.503656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.503656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503656 (E_RNA) where: Base-Base interactions energy: -80.092 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.635 local terms energy: -148.776635 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -23.218 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -193.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.499753 (E_RNA) where: Base-Base interactions energy: -57.953 where: short stacking energy: -48.364 Base-Backbone interact. energy: -1.519 local terms energy: -134.028145 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: 9.436 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -195.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.340363 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.060 local terms energy: -127.349157 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -806.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.049502 (E_RNA) where: Base-Base interactions energy: -545.725 where: short stacking energy: -230.715 Base-Backbone interact. energy: -1.276 local terms energy: -259.048952 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -80.719 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -752.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.604064 (E_RNA) where: Base-Base interactions energy: -501.585 where: short stacking energy: -229.280 Base-Backbone interact. energy: -1.210 local terms energy: -249.808522 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -731.243399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.243399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.243399 (E_RNA) where: Base-Base interactions energy: -508.891 where: short stacking energy: -211.451 Base-Backbone interact. energy: -2.181 local terms energy: -220.171209 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -71.332 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -630.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.477042 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -202.752 Base-Backbone interact. energy: -0.628 local terms energy: -234.272809 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -647.645061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.645061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.645061 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -201.401 Base-Backbone interact. energy: -2.818 local terms energy: -229.802760 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -66.654 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: 127 Temperature: 1.150000 Total energy: -451.866606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.866606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.866606 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -112.320 Base-Backbone interact. energy: -1.749 local terms energy: -182.692635 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -438.733612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.733612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.733612 (E_RNA) where: Base-Base interactions energy: -244.582 where: short stacking energy: -124.164 Base-Backbone interact. energy: -1.410 local terms energy: -192.741616 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -224.984897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.984897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.984897 (E_RNA) where: Base-Base interactions energy: -102.937 where: short stacking energy: -66.251 Base-Backbone interact. energy: 3.292 local terms energy: -125.339628 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.434 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -216.212009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212009 (E_RNA) where: Base-Base interactions energy: -97.978 where: short stacking energy: -89.161 Base-Backbone interact. energy: 0.000 local terms energy: -118.233748 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -14.700 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -185.896833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.896833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.896833 (E_RNA) where: Base-Base interactions energy: -55.218 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.905 local terms energy: -129.774265 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.263 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -807.525516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.525516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.525516 (E_RNA) where: Base-Base interactions energy: -555.486 where: short stacking energy: -240.192 Base-Backbone interact. energy: -0.750 local terms energy: -251.289802 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -739.940960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.940960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.940960 (E_RNA) where: Base-Base interactions energy: -495.457 where: short stacking energy: -221.786 Base-Backbone interact. energy: -0.858 local terms energy: -243.626283 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -77.011 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -736.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.291210 (E_RNA) where: Base-Base interactions energy: -496.335 where: short stacking energy: -210.269 Base-Backbone interact. energy: -0.412 local terms energy: -239.544369 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -67.892 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -632.443709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.443709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.443709 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -195.572 Base-Backbone interact. energy: 0.217 local terms energy: -228.202442 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -59.051 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: 128 Temperature: 1.100000 Total energy: -642.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053123 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -185.064 Base-Backbone interact. energy: -0.476 local terms energy: -220.390220 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -61.224 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -463.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.313703 (E_RNA) where: Base-Base interactions energy: -291.135 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.604 local terms energy: -171.574824 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -427.341345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.341345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.341345 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.156 local terms energy: -150.793119 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -225.904085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.904085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.904085 (E_RNA) where: Base-Base interactions energy: -77.089 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.021 local terms energy: -148.793774 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -28.386 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -223.120393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.120393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.120393 (E_RNA) where: Base-Base interactions energy: -86.694 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.909 local terms energy: -135.517680 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -200.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.748189 (E_RNA) where: Base-Base interactions energy: -68.930 where: short stacking energy: -67.396 Base-Backbone interact. energy: 1.028 local terms energy: -132.846526 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: 7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -816.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.555397 (E_RNA) where: Base-Base interactions energy: -537.956 where: short stacking energy: -231.868 Base-Backbone interact. energy: -0.619 local terms energy: -277.980581 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -81.025 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -757.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.926109 (E_RNA) where: Base-Base interactions energy: -506.550 where: short stacking energy: -213.766 Base-Backbone interact. energy: 1.398 local terms energy: -252.774242 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -722.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927707 (E_RNA) where: Base-Base interactions energy: -474.581 where: short stacking energy: -213.297 Base-Backbone interact. energy: -0.614 local terms energy: -247.733438 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -70.188 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -687.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.468530 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -201.298 Base-Backbone interact. energy: -1.344 local terms energy: -238.453761 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.266792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266792 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -172.010 Base-Backbone interact. energy: 0.524 local terms energy: -208.953817 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -455.134269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.134269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134269 (E_RNA) where: Base-Base interactions energy: -260.499 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.094 local terms energy: -194.541324 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -36.067 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -443.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.549339 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -126.781 Base-Backbone interact. energy: 1.066 local terms energy: -176.566466 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -213.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.629144 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.489 local terms energy: -134.219699 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: 6.299 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -228.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.626062 (E_RNA) where: Base-Base interactions energy: -105.415 where: short stacking energy: -77.291 Base-Backbone interact. energy: 2.117 local terms energy: -125.327726 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -197.397294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.397294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.397294 (E_RNA) where: Base-Base interactions energy: -83.359 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.673 local terms energy: -113.365522 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -13.328 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -815.755026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.755026 (E_RNA) where: Base-Base interactions energy: -550.582 where: short stacking energy: -240.820 Base-Backbone interact. energy: -1.197 local terms energy: -263.976000 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -763.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.080067 (E_RNA) where: Base-Base interactions energy: -517.531 where: short stacking energy: -228.690 Base-Backbone interact. energy: 1.497 local terms energy: -247.045960 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -705.518962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.518962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.518962 (E_RNA) where: Base-Base interactions energy: -470.640 where: short stacking energy: -226.193 Base-Backbone interact. energy: -0.687 local terms energy: -234.192061 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -687.938980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.938980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.938980 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -199.233 Base-Backbone interact. energy: -1.054 local terms energy: -226.466608 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -600.432560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432560 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -176.945 Base-Backbone interact. energy: -1.588 local terms energy: -212.816819 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -424.663010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.663010 (E_RNA) where: Base-Base interactions energy: -242.146 where: short stacking energy: -131.810 Base-Backbone interact. energy: -1.330 local terms energy: -181.186905 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -392.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.536428 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.343 local terms energy: -173.510266 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -23.841 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -235.212595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.212595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.212595 (E_RNA) where: Base-Base interactions energy: -89.975 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.531 local terms energy: -144.706880 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 0.909 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -209.806271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.806271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.806271 (E_RNA) where: Base-Base interactions energy: -84.330 where: short stacking energy: -59.395 Base-Backbone interact. energy: 0.509 local terms energy: -125.985864 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -199.807139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.807139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.807139 (E_RNA) where: Base-Base interactions energy: -64.089 where: short stacking energy: -54.428 Base-Backbone interact. energy: -1.068 local terms energy: -134.650765 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -802.963183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.963183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.963183 (E_RNA) where: Base-Base interactions energy: -547.869 where: short stacking energy: -247.730 Base-Backbone interact. energy: -0.920 local terms energy: -254.174289 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -741.306887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.306887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.306887 (E_RNA) where: Base-Base interactions energy: -505.098 where: short stacking energy: -220.573 Base-Backbone interact. energy: -0.534 local terms energy: -235.674961 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -711.037497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.037497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.037497 (E_RNA) where: Base-Base interactions energy: -459.387 where: short stacking energy: -212.833 Base-Backbone interact. energy: -0.951 local terms energy: -250.700022 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -695.195909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.195909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.195909 (E_RNA) where: Base-Base interactions energy: -472.152 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.308 local terms energy: -222.736049 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -594.235523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235523 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -177.392 Base-Backbone interact. energy: 0.180 local terms energy: -209.989651 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -379.850845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.850845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.850845 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -105.137 Base-Backbone interact. energy: 1.352 local terms energy: -165.427342 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -368.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.386634 (E_RNA) where: Base-Base interactions energy: -199.672 where: short stacking energy: -113.373 Base-Backbone interact. energy: -1.481 local terms energy: -167.233423 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -18.006 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -211.594528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.594528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.594528 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.089 local terms energy: -152.144657 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -206.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.877029 (E_RNA) where: Base-Base interactions energy: -81.206 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.582 local terms energy: -125.089331 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -209.060522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.060522 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -63.978 Base-Backbone interact. energy: 0.878 local terms energy: -123.172406 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -20.414 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -814.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.090964 (E_RNA) where: Base-Base interactions energy: -548.598 where: short stacking energy: -241.614 Base-Backbone interact. energy: -1.203 local terms energy: -264.289983 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -744.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.543222 (E_RNA) where: Base-Base interactions energy: -509.686 where: short stacking energy: -223.124 Base-Backbone interact. energy: -0.103 local terms energy: -234.754132 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -727.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.958447 (E_RNA) where: Base-Base interactions energy: -496.855 where: short stacking energy: -218.426 Base-Backbone interact. energy: -1.787 local terms energy: -229.316102 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -691.247614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.247614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.247614 (E_RNA) where: Base-Base interactions energy: -446.981 where: short stacking energy: -212.833 Base-Backbone interact. energy: -0.925 local terms energy: -243.341929 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -74.383 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -602.713120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713120 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -178.665 Base-Backbone interact. energy: -1.769 local terms energy: -205.951167 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -406.226945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.226945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.226945 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -118.523 Base-Backbone interact. energy: 0.417 local terms energy: -169.758986 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -356.613656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.613656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.613656 (E_RNA) where: Base-Base interactions energy: -189.713 where: short stacking energy: -110.211 Base-Backbone interact. energy: 3.451 local terms energy: -170.351688 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -210.520005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.520005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.520005 (E_RNA) where: Base-Base interactions energy: -66.429 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.656 local terms energy: -143.434984 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -24.095 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -222.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.426889 (E_RNA) where: Base-Base interactions energy: -100.826 where: short stacking energy: -57.264 Base-Backbone interact. energy: -2.123 local terms energy: -119.477819 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -208.455160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455160 (E_RNA) where: Base-Base interactions energy: -82.454 where: short stacking energy: -62.556 Base-Backbone interact. energy: 3.670 local terms energy: -129.670516 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -817.236348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.236348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.236348 (E_RNA) where: Base-Base interactions energy: -552.584 where: short stacking energy: -238.412 Base-Backbone interact. energy: -0.822 local terms energy: -263.830463 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -740.690207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.690207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.690207 (E_RNA) where: Base-Base interactions energy: -484.422 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.770 local terms energy: -255.497920 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -723.179919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.179919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.179919 (E_RNA) where: Base-Base interactions energy: -474.971 where: short stacking energy: -211.342 Base-Backbone interact. energy: 1.449 local terms energy: -249.657818 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -69.642 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -691.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.538434 (E_RNA) where: Base-Base interactions energy: -452.613 where: short stacking energy: -211.151 Base-Backbone interact. energy: -0.138 local terms energy: -238.788290 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -607.555994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.555994 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -167.519 Base-Backbone interact. energy: -1.385 local terms energy: -207.821222 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -391.107782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.107782 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -110.233 Base-Backbone interact. energy: -1.048 local terms energy: -148.251290 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -339.836237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.836237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.836237 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -86.203 Base-Backbone interact. energy: 1.394 local terms energy: -171.849299 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -235.168165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168165 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.809 local terms energy: -147.565521 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -216.144938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.144938 (E_RNA) where: Base-Base interactions energy: -89.839 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.674 local terms energy: -125.631953 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -19.994 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -202.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.464521 (E_RNA) where: Base-Base interactions energy: -82.689 where: short stacking energy: -71.059 Base-Backbone interact. energy: -0.461 local terms energy: -119.314288 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: 0.652 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -811.800976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.800976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.800976 (E_RNA) where: Base-Base interactions energy: -554.909 where: short stacking energy: -237.826 Base-Backbone interact. energy: -0.825 local terms energy: -256.067062 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -78.134 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -725.165637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.165637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.165637 (E_RNA) where: Base-Base interactions energy: -483.526 where: short stacking energy: -216.175 Base-Backbone interact. energy: -0.979 local terms energy: -240.659983 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -710.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.923276 (E_RNA) where: Base-Base interactions energy: -467.242 where: short stacking energy: -212.422 Base-Backbone interact. energy: -1.426 local terms energy: -242.255665 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -685.774336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.774336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.774336 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -206.807 Base-Backbone interact. energy: -0.045 local terms energy: -228.548904 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -617.645237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.645237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.645237 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -189.924 Base-Backbone interact. energy: 0.155 local terms energy: -218.751644 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -53.832 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -417.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.385486 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -128.141 Base-Backbone interact. energy: -1.387 local terms energy: -192.143145 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -26.596 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: 134 Temperature: 1.200000 Total energy: -360.869318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.869318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.869318 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.560 local terms energy: -172.979804 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -22.502 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -244.801022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.801022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801022 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.271 local terms energy: -137.451386 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -11.420 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -259.026417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.026417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.026417 (E_RNA) where: Base-Base interactions energy: -115.732 where: short stacking energy: -74.399 Base-Backbone interact. energy: 0.836 local terms energy: -144.130192 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -30.994 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -185.314776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.314776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.314776 (E_RNA) where: Base-Base interactions energy: -68.253 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.586 local terms energy: -116.476027 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.415 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -798.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.312204 (E_RNA) where: Base-Base interactions energy: -531.938 where: short stacking energy: -230.619 Base-Backbone interact. energy: -1.407 local terms energy: -264.967558 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -734.904509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.904509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.904509 (E_RNA) where: Base-Base interactions energy: -481.780 where: short stacking energy: -217.239 Base-Backbone interact. energy: -1.081 local terms energy: -252.043033 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -714.589256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.589256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.589256 (E_RNA) where: Base-Base interactions energy: -492.013 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.042 local terms energy: -221.533771 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -68.013 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: 135 Temperature: 1.050000 Total energy: -655.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.653314 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -190.707 Base-Backbone interact. energy: -0.064 local terms energy: -233.940566 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -636.155695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.155695 (E_RNA) where: Base-Base interactions energy: -404.341 where: short stacking energy: -189.327 Base-Backbone interact. energy: -0.693 local terms energy: -231.121688 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -396.028426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.028426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.028426 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.425 local terms energy: -177.308667 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -365.469924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.469924 (E_RNA) where: Base-Base interactions energy: -197.402 where: short stacking energy: -109.344 Base-Backbone interact. energy: -1.617 local terms energy: -166.451117 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -271.380319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.380319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.380319 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.408 local terms energy: -139.821756 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -212.014381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014381 (E_RNA) where: Base-Base interactions energy: -72.273 where: short stacking energy: -64.192 Base-Backbone interact. energy: 0.871 local terms energy: -140.612954 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -194.142957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.142957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.142957 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -56.110 Base-Backbone interact. energy: -1.460 local terms energy: -119.404724 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -772.208346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.208346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.208346 (E_RNA) where: Base-Base interactions energy: -518.074 where: short stacking energy: -228.234 Base-Backbone interact. energy: -0.262 local terms energy: -253.872140 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -799.616839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.616839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.616839 (E_RNA) where: Base-Base interactions energy: -535.003 where: short stacking energy: -225.467 Base-Backbone interact. energy: -1.785 local terms energy: -262.828946 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -710.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.452430 (E_RNA) where: Base-Base interactions energy: -472.149 where: short stacking energy: -208.713 Base-Backbone interact. energy: -0.310 local terms energy: -237.993165 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -69.959 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -696.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.659788 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -206.348 Base-Backbone interact. energy: 0.240 local terms energy: -243.129070 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -615.859106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.859106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.859106 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -202.103 Base-Backbone interact. energy: 0.085 local terms energy: -201.268059 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -402.496467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.496467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.496467 (E_RNA) where: Base-Base interactions energy: -232.028 where: short stacking energy: -119.059 Base-Backbone interact. energy: -1.795 local terms energy: -168.673781 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -406.372472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.372472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.372472 (E_RNA) where: Base-Base interactions energy: -228.340 where: short stacking energy: -125.430 Base-Backbone interact. energy: 2.543 local terms energy: -180.575569 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -29.231 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -268.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.173487 (E_RNA) where: Base-Base interactions energy: -123.972 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.969 local terms energy: -143.232482 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -15.806 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -198.708488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.708488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.708488 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -58.945 Base-Backbone interact. energy: -1.428 local terms energy: -133.566453 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.110 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -215.493584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493584 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.446 local terms energy: -146.725430 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -771.091131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.091131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.091131 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -224.784 Base-Backbone interact. energy: -0.988 local terms energy: -252.969391 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -74.351 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -790.641433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.641433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.641433 (E_RNA) where: Base-Base interactions energy: -542.307 where: short stacking energy: -225.988 Base-Backbone interact. energy: -0.587 local terms energy: -247.747590 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -78.727 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -717.842618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.842618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.842618 (E_RNA) where: Base-Base interactions energy: -487.053 where: short stacking energy: -209.392 Base-Backbone interact. energy: -0.779 local terms energy: -230.010176 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -679.575337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.575337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.575337 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -211.100 Base-Backbone interact. energy: 0.282 local terms energy: -234.453160 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.996317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996317 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -174.463 Base-Backbone interact. energy: -3.050 local terms energy: -202.045118 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -392.544699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544699 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -114.841 Base-Backbone interact. energy: 0.375 local terms energy: -174.432358 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -360.145901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.145901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145901 (E_RNA) where: Base-Base interactions energy: -193.611 where: short stacking energy: -97.494 Base-Backbone interact. energy: 0.674 local terms energy: -167.209261 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -288.819576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819576 (E_RNA) where: Base-Base interactions energy: -140.662 where: short stacking energy: -85.581 Base-Backbone interact. energy: -1.017 local terms energy: -147.139964 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -220.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157933 (E_RNA) where: Base-Base interactions energy: -85.625 where: short stacking energy: -54.503 Base-Backbone interact. energy: -0.561 local terms energy: -133.971997 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.875 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -182.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.393417 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -45.760 Base-Backbone interact. energy: -1.217 local terms energy: -130.568173 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: 15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -761.313211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.313211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.313211 (E_RNA) where: Base-Base interactions energy: -512.321 where: short stacking energy: -220.629 Base-Backbone interact. energy: -0.539 local terms energy: -248.453107 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -73.754 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -819.949530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.949530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.949530 (E_RNA) where: Base-Base interactions energy: -560.428 where: short stacking energy: -242.672 Base-Backbone interact. energy: -0.605 local terms energy: -258.916119 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -83.432 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -712.004306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.004306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.004306 (E_RNA) where: Base-Base interactions energy: -474.955 where: short stacking energy: -202.991 Base-Backbone interact. energy: -2.345 local terms energy: -234.704373 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -61.905 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -690.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.829946 (E_RNA) where: Base-Base interactions energy: -461.448 where: short stacking energy: -205.449 Base-Backbone interact. energy: -1.037 local terms energy: -228.345100 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -595.482691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482691 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -184.051 Base-Backbone interact. energy: -1.822 local terms energy: -208.782220 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -396.246851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.246851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246851 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.363 local terms energy: -172.667993 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -303.826795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.826795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.826795 (E_RNA) where: Base-Base interactions energy: -144.944 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.859 local terms energy: -158.023855 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -356.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.435988 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -88.456 Base-Backbone interact. energy: 0.991 local terms energy: -161.307028 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -14.410 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -219.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.668594 (E_RNA) where: Base-Base interactions energy: -83.593 where: short stacking energy: -59.369 Base-Backbone interact. energy: -0.514 local terms energy: -135.562095 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -186.382389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.382389 (E_RNA) where: Base-Base interactions energy: -50.909 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.082 local terms energy: -135.390863 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -15.579 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -762.129173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.129173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.129173 (E_RNA) where: Base-Base interactions energy: -503.389 where: short stacking energy: -221.735 Base-Backbone interact. energy: -0.926 local terms energy: -257.814307 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -806.495475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.495475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.495475 (E_RNA) where: Base-Base interactions energy: -547.267 where: short stacking energy: -235.094 Base-Backbone interact. energy: -1.868 local terms energy: -257.360427 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -79.056 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -709.234018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.234018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.234018 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -198.790 Base-Backbone interact. energy: -0.167 local terms energy: -240.649886 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -59.159 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -675.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.997239 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -200.822 Base-Backbone interact. energy: -1.341 local terms energy: -233.506392 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -69.177 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: 139 Temperature: 1.100000 Total energy: -578.823074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823074 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.193 local terms energy: -199.637838 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -405.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.361001 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.463 local terms energy: -170.983199 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -299.605235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605235 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.972 local terms energy: -142.739786 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -7.595 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -351.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.413615 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.408 local terms energy: -150.354381 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -214.163180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.163180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.163180 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.637 local terms energy: -125.664948 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.893 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -197.884134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.884134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.884134 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -61.940 Base-Backbone interact. energy: -1.333 local terms energy: -116.499479 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: 8.734 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -810.301846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.301846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.301846 (E_RNA) where: Base-Base interactions energy: -551.463 where: short stacking energy: -237.797 Base-Backbone interact. energy: -0.787 local terms energy: -258.052029 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -73.219 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -751.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.680045 (E_RNA) where: Base-Base interactions energy: -494.885 where: short stacking energy: -214.971 Base-Backbone interact. energy: -1.032 local terms energy: -255.763216 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -709.142779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.142779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.142779 (E_RNA) where: Base-Base interactions energy: -455.343 where: short stacking energy: -213.026 Base-Backbone interact. energy: -0.149 local terms energy: -253.650794 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -689.394261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.394261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.394261 (E_RNA) where: Base-Base interactions energy: -474.770 where: short stacking energy: -208.777 Base-Backbone interact. energy: -1.761 local terms energy: -212.862752 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -68.400 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -626.799569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.799569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.799569 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.728 local terms energy: -221.982322 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -420.499616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.499616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.499616 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.502 local terms energy: -188.906406 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -389.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.541262 (E_RNA) where: Base-Base interactions energy: -212.264 where: short stacking energy: -114.765 Base-Backbone interact. energy: 0.171 local terms energy: -177.448591 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -302.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.114939 (E_RNA) where: Base-Base interactions energy: -155.036 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.794 local terms energy: -146.284606 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -25.438 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -208.678024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.678024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.678024 (E_RNA) where: Base-Base interactions energy: -83.947 where: short stacking energy: -80.610 Base-Backbone interact. energy: 0.085 local terms energy: -124.815518 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -183.009309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.009309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.009309 (E_RNA) where: Base-Base interactions energy: -86.966 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.259 local terms energy: -95.783641 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -3.395 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -809.755432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.755432 (E_RNA) where: Base-Base interactions energy: -549.374 where: short stacking energy: -244.201 Base-Backbone interact. energy: -2.138 local terms energy: -258.244231 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -717.177808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.177808 (E_RNA) where: Base-Base interactions energy: -472.603 where: short stacking energy: -220.787 Base-Backbone interact. energy: -0.173 local terms energy: -244.401703 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -708.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636435 (E_RNA) where: Base-Base interactions energy: -478.765 where: short stacking energy: -216.994 Base-Backbone interact. energy: 0.923 local terms energy: -230.794331 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -689.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.591895 (E_RNA) where: Base-Base interactions energy: -462.805 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.680 local terms energy: -226.106549 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -605.981768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981768 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -182.779 Base-Backbone interact. energy: -0.526 local terms energy: -219.358794 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -404.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408386 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.377 local terms energy: -166.191084 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -387.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.971026 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -113.157 Base-Backbone interact. energy: -1.247 local terms energy: -183.515206 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -314.126258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126258 (E_RNA) where: Base-Base interactions energy: -162.981 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.497 local terms energy: -150.648296 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -213.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.237094 (E_RNA) where: Base-Base interactions energy: -75.178 where: short stacking energy: -65.754 Base-Backbone interact. energy: 1.090 local terms energy: -139.149029 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -7.014 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -197.818666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.818666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.818666 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -46.818 Base-Backbone interact. energy: 1.506 local terms energy: -139.385912 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 2.906 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: 142 Temperature: 0.900000 Total energy: -803.381812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.381812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.381812 (E_RNA) where: Base-Base interactions energy: -540.764 where: short stacking energy: -231.467 Base-Backbone interact. energy: -1.051 local terms energy: -261.567145 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -727.483798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.483798 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -217.508 Base-Backbone interact. energy: -0.273 local terms energy: -263.981942 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -719.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.160064 (E_RNA) where: Base-Base interactions energy: -485.187 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.889 local terms energy: -233.083638 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -72.436 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -720.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.473106 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -215.276 Base-Backbone interact. energy: -1.258 local terms energy: -242.774185 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -69.538 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -593.311828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311828 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -187.802 Base-Backbone interact. energy: -1.416 local terms energy: -213.960594 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -384.766655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766655 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.477 local terms energy: -158.518800 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -385.157428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.157428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.157428 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -114.164 Base-Backbone interact. energy: -2.281 local terms energy: -162.719776 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -335.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.682615 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.748 local terms energy: -170.984267 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -234.325326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.325326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.325326 (E_RNA) where: Base-Base interactions energy: -84.942 where: short stacking energy: -70.438 Base-Backbone interact. energy: 1.903 local terms energy: -151.286641 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -203.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881242 (E_RNA) where: Base-Base interactions energy: -70.388 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.144 local terms energy: -133.349663 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -799.730793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.730793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.730793 (E_RNA) where: Base-Base interactions energy: -542.025 where: short stacking energy: -239.966 Base-Backbone interact. energy: -1.143 local terms energy: -256.563148 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -79.517 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -720.927100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.927100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.927100 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -215.738 Base-Backbone interact. energy: -1.871 local terms energy: -250.345481 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -72.451 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -713.789402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.789402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.789402 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -205.664 Base-Backbone interact. energy: -0.960 local terms energy: -249.208477 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -703.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.745447 (E_RNA) where: Base-Base interactions energy: -479.110 where: short stacking energy: -208.928 Base-Backbone interact. energy: -1.094 local terms energy: -223.541709 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.896344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896344 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -162.557 Base-Backbone interact. energy: -1.733 local terms energy: -201.124803 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -473.049808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.049808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049808 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.673 local terms energy: -185.931226 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -390.703611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703611 (E_RNA) where: Base-Base interactions energy: -221.593 where: short stacking energy: -117.707 Base-Backbone interact. energy: -2.147 local terms energy: -166.963819 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -315.269769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.269769 (E_RNA) where: Base-Base interactions energy: -172.345 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.053 local terms energy: -142.871933 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -230.045703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.045703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.045703 (E_RNA) where: Base-Base interactions energy: -90.762 where: short stacking energy: -66.298 Base-Backbone interact. energy: -1.972 local terms energy: -137.311947 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -23.745 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -191.024122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.024122 (E_RNA) where: Base-Base interactions energy: -69.245 where: short stacking energy: -40.269 Base-Backbone interact. energy: 0.580 local terms energy: -122.358864 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: 11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -795.454918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.454918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.454918 (E_RNA) where: Base-Base interactions energy: -533.028 where: short stacking energy: -228.134 Base-Backbone interact. energy: -0.707 local terms energy: -261.720568 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -79.651 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -713.366179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.366179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.366179 (E_RNA) where: Base-Base interactions energy: -466.964 where: short stacking energy: -223.039 Base-Backbone interact. energy: -0.992 local terms energy: -245.410633 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -73.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -717.435348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.435348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.435348 (E_RNA) where: Base-Base interactions energy: -488.004 where: short stacking energy: -217.524 Base-Backbone interact. energy: 0.003 local terms energy: -229.434690 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -658.266622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.266622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.266622 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -195.034 Base-Backbone interact. energy: -2.329 local terms energy: -229.686251 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -61.273 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -609.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885926 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -204.553 Base-Backbone interact. energy: -0.515 local terms energy: -199.193879 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -61.588 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -466.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.146992 (E_RNA) where: Base-Base interactions energy: -281.852 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.104 local terms energy: -184.191468 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -360.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175265 (E_RNA) where: Base-Base interactions energy: -197.104 where: short stacking energy: -99.653 Base-Backbone interact. energy: 0.343 local terms energy: -163.413860 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -425.167678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.167678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.167678 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -127.364 Base-Backbone interact. energy: 0.388 local terms energy: -174.561227 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -27.766 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -223.995350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995350 (E_RNA) where: Base-Base interactions energy: -82.165 where: short stacking energy: -74.053 Base-Backbone interact. energy: 0.353 local terms energy: -142.183575 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -197.488365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488365 (E_RNA) where: Base-Base interactions energy: -74.473 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.617 local terms energy: -122.397983 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -20.570 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -798.240432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.240432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.240432 (E_RNA) where: Base-Base interactions energy: -535.893 where: short stacking energy: -239.242 Base-Backbone interact. energy: -0.425 local terms energy: -261.922129 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -78.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -713.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.904593 (E_RNA) where: Base-Base interactions energy: -472.560 where: short stacking energy: -220.411 Base-Backbone interact. energy: -1.166 local terms energy: -240.178009 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -76.253 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -710.740015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740015 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.682 local terms energy: -227.925549 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -665.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.970758 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -193.868 Base-Backbone interact. energy: 2.562 local terms energy: -231.036193 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -62.304 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -628.553511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.553511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.553511 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -193.361 Base-Backbone interact. energy: -1.175 local terms energy: -197.549484 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -53.175 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -462.888603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.888603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.888603 (E_RNA) where: Base-Base interactions energy: -276.904 where: short stacking energy: -122.639 Base-Backbone interact. energy: 3.202 local terms energy: -189.186925 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -355.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.140786 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.952 local terms energy: -157.622995 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -347.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.639292 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -97.170 Base-Backbone interact. energy: -1.255 local terms energy: -157.503030 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -21.619 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -198.414796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.414796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.414796 (E_RNA) where: Base-Base interactions energy: -60.751 where: short stacking energy: -59.167 Base-Backbone interact. energy: -1.708 local terms energy: -135.956173 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -22.598 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -207.726990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.726990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.726990 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -59.226 Base-Backbone interact. energy: 0.672 local terms energy: -141.471767 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: 6.909 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -806.772447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.772447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.772447 (E_RNA) where: Base-Base interactions energy: -543.050 where: short stacking energy: -241.655 Base-Backbone interact. energy: -0.070 local terms energy: -263.652425 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -76.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -710.947802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.947802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.947802 (E_RNA) where: Base-Base interactions energy: -466.768 where: short stacking energy: -230.842 Base-Backbone interact. energy: -1.610 local terms energy: -242.569740 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -726.270496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270496 (E_RNA) where: Base-Base interactions energy: -485.217 where: short stacking energy: -218.177 Base-Backbone interact. energy: -1.892 local terms energy: -239.161455 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -670.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.776698 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -190.001 Base-Backbone interact. energy: -1.440 local terms energy: -218.559333 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -57.679 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -569.686134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686134 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -155.611 Base-Backbone interact. energy: -1.955 local terms energy: -187.953268 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -505.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371259 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.870 local terms energy: -176.169200 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -38.228 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -362.821299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.821299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821299 (E_RNA) where: Base-Base interactions energy: -212.271 where: short stacking energy: -118.000 Base-Backbone interact. energy: 2.386 local terms energy: -152.935723 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -332.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538288 (E_RNA) where: Base-Base interactions energy: -181.889 where: short stacking energy: -102.049 Base-Backbone interact. energy: 0.149 local terms energy: -150.798222 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -200.091108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.091108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.091108 (E_RNA) where: Base-Base interactions energy: -60.726 where: short stacking energy: -55.329 Base-Backbone interact. energy: 0.071 local terms energy: -139.436508 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -25.340 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -194.623838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.623838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.623838 (E_RNA) where: Base-Base interactions energy: -51.589 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.877 local terms energy: -143.911399 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.443 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -810.767768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.767768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.767768 (E_RNA) where: Base-Base interactions energy: -555.201 where: short stacking energy: -238.322 Base-Backbone interact. energy: -0.945 local terms energy: -254.622255 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -77.534 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -718.797223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.797223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.797223 (E_RNA) where: Base-Base interactions energy: -475.188 where: short stacking energy: -197.811 Base-Backbone interact. energy: 0.369 local terms energy: -243.977826 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -698.070813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.070813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.070813 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -204.120 Base-Backbone interact. energy: -1.239 local terms energy: -237.751534 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -678.284341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.284341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.284341 (E_RNA) where: Base-Base interactions energy: -449.158 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.513 local terms energy: -228.613510 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -536.362203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362203 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -163.200 Base-Backbone interact. energy: -1.260 local terms energy: -202.297662 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -480.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751487 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.438 local terms energy: -202.013648 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -32.516 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -351.405206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405206 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.405 local terms energy: -157.733061 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -348.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.808287 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.386 local terms energy: -167.515918 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -196.739294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.739294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.739294 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.974 local terms energy: -141.472145 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -190.334841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.334841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334841 (E_RNA) where: Base-Base interactions energy: -63.308 where: short stacking energy: -42.856 Base-Backbone interact. energy: -1.236 local terms energy: -125.790884 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: 10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -815.585963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.585963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.585963 (E_RNA) where: Base-Base interactions energy: -543.095 where: short stacking energy: -235.096 Base-Backbone interact. energy: -1.760 local terms energy: -270.731323 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -82.890 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -733.672586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.672586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.672586 (E_RNA) where: Base-Base interactions energy: -489.061 where: short stacking energy: -222.462 Base-Backbone interact. energy: -0.150 local terms energy: -244.461515 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -687.815899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.815899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.815899 (E_RNA) where: Base-Base interactions energy: -456.272 where: short stacking energy: -218.250 Base-Backbone interact. energy: 0.164 local terms energy: -231.708193 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -66.854 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -693.651067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.651067 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -213.392 Base-Backbone interact. energy: -1.106 local terms energy: -239.257967 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -69.640 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -586.978120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978120 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -172.286 Base-Backbone interact. energy: 0.094 local terms energy: -223.052718 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -51.032 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: 148 Temperature: 1.150000 Total energy: -429.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540091 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.430 local terms energy: -172.782213 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -398.900906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.900906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.900906 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -109.663 Base-Backbone interact. energy: -1.641 local terms energy: -178.151292 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -331.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.054521 (E_RNA) where: Base-Base interactions energy: -178.370 where: short stacking energy: -80.945 Base-Backbone interact. energy: -3.531 local terms energy: -149.153517 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -14.150 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -217.196484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.196484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.196484 (E_RNA) where: Base-Base interactions energy: -78.849 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.790 local terms energy: -137.557547 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -188.312575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.312575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.312575 (E_RNA) where: Base-Base interactions energy: -56.620 where: short stacking energy: -55.698 Base-Backbone interact. energy: -0.822 local terms energy: -130.870434 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -808.873688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.873688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.873688 (E_RNA) where: Base-Base interactions energy: -547.513 where: short stacking energy: -237.933 Base-Backbone interact. energy: -0.238 local terms energy: -261.122479 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -77.597 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -749.700502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.700502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.700502 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -207.523 Base-Backbone interact. energy: -1.403 local terms energy: -245.227915 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -699.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.599278 (E_RNA) where: Base-Base interactions energy: -473.191 where: short stacking energy: -202.468 Base-Backbone interact. energy: -1.457 local terms energy: -224.951150 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -667.592715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.592715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.592715 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -205.110 Base-Backbone interact. energy: 0.905 local terms energy: -217.236321 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -644.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.831260 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -205.185 Base-Backbone interact. energy: -1.012 local terms energy: -223.621904 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -66.119 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -386.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278643 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.572 local terms energy: -158.625182 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -429.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.026121 (E_RNA) where: Base-Base interactions energy: -256.717 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.654 local terms energy: -171.655366 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -295.825140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.825140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825140 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.546 local terms energy: -136.706778 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -213.551826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551826 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -67.302 Base-Backbone interact. energy: -1.101 local terms energy: -136.509522 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.191 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -192.490979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.490979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.490979 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.725 local terms energy: -124.437034 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -809.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.443124 (E_RNA) where: Base-Base interactions energy: -562.157 where: short stacking energy: -225.303 Base-Backbone interact. energy: -0.792 local terms energy: -246.493777 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -742.202233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.202233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.202233 (E_RNA) where: Base-Base interactions energy: -494.794 where: short stacking energy: -228.092 Base-Backbone interact. energy: -0.187 local terms energy: -247.221252 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -71.925 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: 150 Temperature: 1.000000 Total energy: -701.751514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.751514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.751514 (E_RNA) where: Base-Base interactions energy: -480.221 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.583 local terms energy: -220.947521 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -67.271 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -673.877072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.877072 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.343 local terms energy: -230.715037 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -65.702 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: 150 Temperature: 1.100000 Total energy: -644.927581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.927581 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -191.486 Base-Backbone interact. energy: 0.083 local terms energy: -205.029913 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -380.612915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612915 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -130.342 Base-Backbone interact. energy: -1.453 local terms energy: -163.359892 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -385.496749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.496749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496749 (E_RNA) where: Base-Base interactions energy: -233.928 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.952 local terms energy: -150.617452 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -10.594 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -310.946882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.946882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.946882 (E_RNA) where: Base-Base interactions energy: -164.032 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.163 local terms energy: -146.752389 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.217 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -226.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.375488 (E_RNA) where: Base-Base interactions energy: -73.662 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.657 local terms energy: -152.056284 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -7.993 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -189.315176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.315176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.315176 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -71.112 Base-Backbone interact. energy: 3.590 local terms energy: -117.648075 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -19.117 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -802.188023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.188023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.188023 (E_RNA) where: Base-Base interactions energy: -551.777 where: short stacking energy: -226.492 Base-Backbone interact. energy: -1.008 local terms energy: -249.402898 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -742.077291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.077291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.077291 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.769 local terms energy: -245.531450 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -69.785 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -702.336578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.336578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.336578 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -222.651 Base-Backbone interact. energy: 0.652 local terms energy: -224.036388 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -655.447462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.447462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.447462 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -186.191 Base-Backbone interact. energy: -0.876 local terms energy: -230.204055 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -611.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.461238 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.205 local terms energy: -216.370147 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -391.670860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670860 (E_RNA) where: Base-Base interactions energy: -214.266 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.304 local terms energy: -177.100730 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -408.908224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.908224 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.380 local terms energy: -173.306432 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -21.649 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -237.503889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.503889 (E_RNA) where: Base-Base interactions energy: -93.618 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.612 local terms energy: -143.274185 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -31.729 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -303.198264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.198264 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -80.303 Base-Backbone interact. energy: -1.449 local terms energy: -146.090542 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -205.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.033328 (E_RNA) where: Base-Base interactions energy: -72.780 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.543 local terms energy: -131.711070 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -809.256095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.256095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.256095 (E_RNA) where: Base-Base interactions energy: -551.628 where: short stacking energy: -232.422 Base-Backbone interact. energy: -0.731 local terms energy: -256.897319 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -75.740 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -757.698339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.698339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.698339 (E_RNA) where: Base-Base interactions energy: -502.520 where: short stacking energy: -223.196 Base-Backbone interact. energy: -2.019 local terms energy: -253.158469 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -710.773192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.773192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.773192 (E_RNA) where: Base-Base interactions energy: -462.877 where: short stacking energy: -201.285 Base-Backbone interact. energy: -0.661 local terms energy: -247.234981 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -70.975 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -646.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.466631 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -197.242 Base-Backbone interact. energy: 0.168 local terms energy: -221.717411 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -595.442602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442602 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -171.358 Base-Backbone interact. energy: 0.280 local terms energy: -213.451322 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -52.249 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -408.090613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.090613 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -127.693 Base-Backbone interact. energy: 1.088 local terms energy: -168.260510 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -382.370146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.370146 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -123.407 Base-Backbone interact. energy: -2.414 local terms energy: -163.900259 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -231.029351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029351 (E_RNA) where: Base-Base interactions energy: -94.379 where: short stacking energy: -76.022 Base-Backbone interact. energy: -1.916 local terms energy: -134.734171 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: 4.058 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: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -273.822222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.822222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.822222 (E_RNA) where: Base-Base interactions energy: -126.371 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.501 local terms energy: -146.949761 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -30.787 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -188.739650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.739650 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -48.446 Base-Backbone interact. energy: 1.151 local terms energy: -130.934423 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.522 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -805.161849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.161849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.161849 (E_RNA) where: Base-Base interactions energy: -544.226 where: short stacking energy: -239.331 Base-Backbone interact. energy: -1.014 local terms energy: -259.921720 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -79.342 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -727.782667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.782667 (E_RNA) where: Base-Base interactions energy: -483.928 where: short stacking energy: -204.978 Base-Backbone interact. energy: -0.633 local terms energy: -243.221108 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -73.934 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: 153 Temperature: 1.000000 Total energy: -712.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.951071 (E_RNA) where: Base-Base interactions energy: -466.535 where: short stacking energy: -202.894 Base-Backbone interact. energy: -0.391 local terms energy: -246.024913 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -75.022 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -658.181810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.181810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.181810 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -196.341 Base-Backbone interact. energy: -0.192 local terms energy: -243.480394 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -620.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180800 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -192.280 Base-Backbone interact. energy: -1.673 local terms energy: -204.158342 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -47.162 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -405.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.745865 (E_RNA) where: Base-Base interactions energy: -233.006 where: short stacking energy: -127.134 Base-Backbone interact. energy: -1.917 local terms energy: -170.822035 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -25.797 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -423.338644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.338644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.338644 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -128.297 Base-Backbone interact. energy: 1.567 local terms energy: -155.379208 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -27.817 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -316.025884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.025884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.025884 (E_RNA) where: Base-Base interactions energy: -172.379 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.422 local terms energy: -143.224792 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -13.913 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -211.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360635 (E_RNA) where: Base-Base interactions energy: -83.742 where: short stacking energy: -79.512 Base-Backbone interact. energy: 0.105 local terms energy: -127.723767 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -12.052 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: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -216.831615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831615 (E_RNA) where: Base-Base interactions energy: -92.942 where: short stacking energy: -74.374 Base-Backbone interact. energy: -0.297 local terms energy: -123.592052 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.662 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -816.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.403905 (E_RNA) where: Base-Base interactions energy: -548.843 where: short stacking energy: -223.293 Base-Backbone interact. energy: -1.771 local terms energy: -265.790489 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -731.110943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.110943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.110943 (E_RNA) where: Base-Base interactions energy: -491.255 where: short stacking energy: -224.385 Base-Backbone interact. energy: -0.015 local terms energy: -239.840986 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -729.258566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.258566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.258566 (E_RNA) where: Base-Base interactions energy: -490.049 where: short stacking energy: -213.836 Base-Backbone interact. energy: -0.228 local terms energy: -238.982460 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -663.473914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.473914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.473914 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -197.244 Base-Backbone interact. energy: 1.182 local terms energy: -223.136012 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -645.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.373296 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -206.892 Base-Backbone interact. energy: 0.961 local terms energy: -226.656985 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -406.351916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.351916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.351916 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.910 local terms energy: -186.269225 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -441.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.968731 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.879 local terms energy: -189.867597 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -374.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.197078 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.597 local terms energy: -148.098864 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -204.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.647219 (E_RNA) where: Base-Base interactions energy: -73.641 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.610 local terms energy: -130.396202 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -18.785 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -185.360140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.360140 (E_RNA) where: Base-Base interactions energy: -59.084 where: short stacking energy: -52.680 Base-Backbone interact. energy: -1.715 local terms energy: -124.560314 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: 5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -820.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.881940 (E_RNA) where: Base-Base interactions energy: -555.718 where: short stacking energy: -240.131 Base-Backbone interact. energy: -1.614 local terms energy: -263.550111 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -712.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.742227 (E_RNA) where: Base-Base interactions energy: -476.946 where: short stacking energy: -208.209 Base-Backbone interact. energy: -1.083 local terms energy: -234.712784 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -69.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -725.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.256525 (E_RNA) where: Base-Base interactions energy: -485.248 where: short stacking energy: -216.577 Base-Backbone interact. energy: -0.762 local terms energy: -239.246511 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -69.220 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: 155 Temperature: 1.050000 Total energy: -659.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.293096 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -197.441 Base-Backbone interact. energy: -1.011 local terms energy: -220.461638 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -667.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.874797 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -215.764 Base-Backbone interact. energy: -0.104 local terms energy: -225.036129 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -63.528 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -439.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.796391 (E_RNA) where: Base-Base interactions energy: -270.247 where: short stacking energy: -145.392 Base-Backbone interact. energy: -1.109 local terms energy: -168.440285 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -435.211842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.211842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.211842 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -108.416 Base-Backbone interact. energy: -1.490 local terms energy: -175.754327 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -382.939454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939454 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -103.953 Base-Backbone interact. energy: -1.576 local terms energy: -159.440679 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -230.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.901691 (E_RNA) where: Base-Base interactions energy: -79.841 where: short stacking energy: -53.572 Base-Backbone interact. energy: 0.145 local terms energy: -151.204985 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -186.515162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.515162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.515162 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.055 local terms energy: -115.533663 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: 8.240 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: 156 Temperature: 0.900000 Total energy: -803.213466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.213466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.213466 (E_RNA) where: Base-Base interactions energy: -543.743 where: short stacking energy: -223.274 Base-Backbone interact. energy: -1.288 local terms energy: -258.182228 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -77.222 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -733.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.382961 (E_RNA) where: Base-Base interactions energy: -489.168 where: short stacking energy: -218.237 Base-Backbone interact. energy: 0.777 local terms energy: -244.992650 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -701.473018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.473018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.473018 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -212.703 Base-Backbone interact. energy: -1.920 local terms energy: -232.348365 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -66.189 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -682.498389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.498389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.498389 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -200.257 Base-Backbone interact. energy: 3.938 local terms energy: -238.712492 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -626.244214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.244214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.244214 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.212 local terms energy: -219.550514 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -58.262 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -401.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461119 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -124.749 Base-Backbone interact. energy: -1.451 local terms energy: -174.491409 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -29.550 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -429.923607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.923607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923607 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.520 local terms energy: -167.811932 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -23.225 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -345.509048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509048 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.381 local terms energy: -142.226379 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -12.599 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -220.305638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305638 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -66.041 Base-Backbone interact. energy: 1.153 local terms energy: -129.708107 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.489 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -205.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.303214 (E_RNA) where: Base-Base interactions energy: -67.612 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.687 local terms energy: -137.004883 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -810.379067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.379067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.379067 (E_RNA) where: Base-Base interactions energy: -541.796 where: short stacking energy: -234.129 Base-Backbone interact. energy: -0.609 local terms energy: -267.973583 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -81.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -705.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052445 (E_RNA) where: Base-Base interactions energy: -478.252 where: short stacking energy: -216.626 Base-Backbone interact. energy: -1.315 local terms energy: -225.485212 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -708.603406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.603406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.603406 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -203.716 Base-Backbone interact. energy: -0.685 local terms energy: -241.174612 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -683.585767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585767 (E_RNA) where: Base-Base interactions energy: -442.107 where: short stacking energy: -195.840 Base-Backbone interact. energy: -2.258 local terms energy: -239.220833 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -629.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.378395 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -189.814 Base-Backbone interact. energy: -0.140 local terms energy: -225.993294 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -443.423645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.423645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423645 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -121.921 Base-Backbone interact. energy: 1.184 local terms energy: -177.959055 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -387.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.791196 (E_RNA) where: Base-Base interactions energy: -204.972 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.735 local terms energy: -182.084946 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -361.015084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.015084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.015084 (E_RNA) where: Base-Base interactions energy: -211.974 where: short stacking energy: -104.994 Base-Backbone interact. energy: 0.160 local terms energy: -149.200270 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -223.704147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.704147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.704147 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.784 local terms energy: -145.039160 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -200.913190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.913190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.913190 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -60.199 Base-Backbone interact. energy: 0.793 local terms energy: -129.742367 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.185 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -801.428251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.428251 (E_RNA) where: Base-Base interactions energy: -548.972 where: short stacking energy: -230.935 Base-Backbone interact. energy: -0.579 local terms energy: -251.877221 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -73.492 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -718.358000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.358000 (E_RNA) where: Base-Base interactions energy: -470.460 where: short stacking energy: -210.762 Base-Backbone interact. energy: -0.012 local terms energy: -247.885684 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -75.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -735.711353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.711353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.711353 (E_RNA) where: Base-Base interactions energy: -491.665 where: short stacking energy: -228.127 Base-Backbone interact. energy: -1.045 local terms energy: -243.001319 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -76.502 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: 158 Temperature: 1.050000 Total energy: -695.595260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.595260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.595260 (E_RNA) where: Base-Base interactions energy: -457.632 where: short stacking energy: -215.355 Base-Backbone interact. energy: 0.094 local terms energy: -238.057075 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -617.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.181871 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -191.613 Base-Backbone interact. energy: -0.788 local terms energy: -225.771432 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -437.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.722497 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -135.002 Base-Backbone interact. energy: -2.750 local terms energy: -160.164165 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -413.815812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.815812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.815812 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.716 local terms energy: -164.053542 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -364.343234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.343234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.343234 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -95.751 Base-Backbone interact. energy: -1.729 local terms energy: -175.249453 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -18.013 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -206.332762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.332762 (E_RNA) where: Base-Base interactions energy: -66.715 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.014 local terms energy: -139.603470 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: 6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -206.409865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.409865 (E_RNA) where: Base-Base interactions energy: -90.844 where: short stacking energy: -75.115 Base-Backbone interact. energy: -1.292 local terms energy: -114.273681 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -809.974366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.974366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.974366 (E_RNA) where: Base-Base interactions energy: -544.302 where: short stacking energy: -229.235 Base-Backbone interact. energy: -1.257 local terms energy: -264.415393 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -731.307210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.307210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.307210 (E_RNA) where: Base-Base interactions energy: -484.711 where: short stacking energy: -213.195 Base-Backbone interact. energy: -1.466 local terms energy: -245.130616 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -68.250 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: 159 Temperature: 1.000000 Total energy: -705.130949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.130949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.130949 (E_RNA) where: Base-Base interactions energy: -463.797 where: short stacking energy: -219.918 Base-Backbone interact. energy: -0.428 local terms energy: -240.906540 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -71.183 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -672.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.799271 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -202.889 Base-Backbone interact. energy: -0.279 local terms energy: -221.352681 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -608.005674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005674 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.821 local terms energy: -222.375083 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -395.487420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.487420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.487420 (E_RNA) where: Base-Base interactions energy: -206.631 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.944 local terms energy: -187.913125 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -393.727117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.727117 (E_RNA) where: Base-Base interactions energy: -224.362 where: short stacking energy: -95.907 Base-Backbone interact. energy: -1.611 local terms energy: -167.754569 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -16.174 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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -344.936594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.936594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936594 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.325 local terms energy: -158.205575 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -230.047915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.047915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.047915 (E_RNA) where: Base-Base interactions energy: -105.101 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.024 local terms energy: -124.922519 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -2.124 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -200.591408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.591408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.591408 (E_RNA) where: Base-Base interactions energy: -72.690 where: short stacking energy: -41.704 Base-Backbone interact. energy: 1.336 local terms energy: -129.237364 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -817.246515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.246515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.246515 (E_RNA) where: Base-Base interactions energy: -538.607 where: short stacking energy: -233.971 Base-Backbone interact. energy: -0.823 local terms energy: -277.815977 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -741.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.590911 (E_RNA) where: Base-Base interactions energy: -498.218 where: short stacking energy: -226.025 Base-Backbone interact. energy: -0.606 local terms energy: -242.767819 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -78.202 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -675.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.016417 (E_RNA) where: Base-Base interactions energy: -451.230 where: short stacking energy: -198.614 Base-Backbone interact. energy: -0.369 local terms energy: -223.417224 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -680.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.208576 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -185.437 Base-Backbone interact. energy: 0.860 local terms energy: -240.574293 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -67.675 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -606.684543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684543 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -175.095 Base-Backbone interact. energy: 0.381 local terms energy: -224.743452 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -393.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525475 (E_RNA) where: Base-Base interactions energy: -226.267 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.312 local terms energy: -166.946630 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -22.517 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -354.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806876 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.996 local terms energy: -171.495462 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -352.058108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.058108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.058108 (E_RNA) where: Base-Base interactions energy: -187.763 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.793 local terms energy: -163.501558 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -204.745056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.745056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.745056 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.856 local terms energy: -117.875838 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -189.493087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.493087 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -42.879 Base-Backbone interact. energy: -2.567 local terms energy: -136.547431 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: 11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -808.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.872732 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -240.388 Base-Backbone interact. energy: -1.055 local terms energy: -249.835763 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -741.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.774982 (E_RNA) where: Base-Base interactions energy: -503.041 where: short stacking energy: -226.952 Base-Backbone interact. energy: -0.619 local terms energy: -238.114410 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -78.330 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: 161 Temperature: 1.000000 Total energy: -675.560808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.560808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.560808 (E_RNA) where: Base-Base interactions energy: -454.630 where: short stacking energy: -210.013 Base-Backbone interact. energy: -0.152 local terms energy: -220.779666 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -615.432979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.432979 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -187.934 Base-Backbone interact. energy: -0.859 local terms energy: -213.015613 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -671.898673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.898673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.898673 (E_RNA) where: Base-Base interactions energy: -451.724 where: short stacking energy: -204.211 Base-Backbone interact. energy: -1.174 local terms energy: -219.000574 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -392.685833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.685833 (E_RNA) where: Base-Base interactions energy: -224.169 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.898 local terms energy: -167.618668 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -395.152299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152299 (E_RNA) where: Base-Base interactions energy: -219.037 where: short stacking energy: -121.989 Base-Backbone interact. energy: -1.021 local terms energy: -175.094306 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -350.581620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.581620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581620 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -101.249 Base-Backbone interact. energy: -1.300 local terms energy: -169.515354 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -18.091 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -213.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.202839 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.715 local terms energy: -136.967664 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -186.101335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.101335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.101335 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.653 local terms energy: -133.108195 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 11.374 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -795.777422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.777422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.777422 (E_RNA) where: Base-Base interactions energy: -556.741 where: short stacking energy: -231.778 Base-Backbone interact. energy: -0.270 local terms energy: -238.766481 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -72.936 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -727.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.955408 (E_RNA) where: Base-Base interactions energy: -490.782 where: short stacking energy: -213.740 Base-Backbone interact. energy: 0.844 local terms energy: -238.017132 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -688.954381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.954381 (E_RNA) where: Base-Base interactions energy: -461.075 where: short stacking energy: -218.020 Base-Backbone interact. energy: -1.109 local terms energy: -226.770323 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -642.943744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.943744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.943744 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -191.379 Base-Backbone interact. energy: -1.511 local terms energy: -217.455598 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -687.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.024640 (E_RNA) where: Base-Base interactions energy: -465.825 where: short stacking energy: -193.299 Base-Backbone interact. energy: -1.220 local terms energy: -219.979495 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -61.559 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -448.392090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.392090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.392090 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.835 local terms energy: -173.669249 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -373.857903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.857903 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.736 local terms energy: -150.521786 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -17.613 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -342.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292307 (E_RNA) where: Base-Base interactions energy: -186.671 where: short stacking energy: -97.375 Base-Backbone interact. energy: -0.104 local terms energy: -155.516867 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -210.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392508 (E_RNA) where: Base-Base interactions energy: -82.468 where: short stacking energy: -58.560 Base-Backbone interact. energy: -1.443 local terms energy: -126.481233 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: 0.155 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -196.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.633327 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -57.423 Base-Backbone interact. energy: -2.449 local terms energy: -125.742985 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -5.425 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -802.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.181421 (E_RNA) where: Base-Base interactions energy: -534.297 where: short stacking energy: -222.247 Base-Backbone interact. energy: -0.768 local terms energy: -267.115837 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -81.117 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -742.062906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.062906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.062906 (E_RNA) where: Base-Base interactions energy: -502.029 where: short stacking energy: -215.800 Base-Backbone interact. energy: 0.576 local terms energy: -240.609886 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -691.262770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.262770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.262770 (E_RNA) where: Base-Base interactions energy: -462.647 where: short stacking energy: -209.913 Base-Backbone interact. energy: -1.258 local terms energy: -227.357699 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -674.670204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.670204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.670204 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -188.515 Base-Backbone interact. energy: -0.884 local terms energy: -232.993950 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -640.944852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.944852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.944852 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -196.430 Base-Backbone interact. energy: -0.275 local terms energy: -202.641302 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -415.209096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.209096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.209096 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -125.068 Base-Backbone interact. energy: 0.182 local terms energy: -157.085291 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -370.047338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.047338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.047338 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.132 local terms energy: -169.430487 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -363.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747452 (E_RNA) where: Base-Base interactions energy: -208.627 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.633 local terms energy: -154.486926 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -227.988837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.988837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.988837 (E_RNA) where: Base-Base interactions energy: -90.666 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.707 local terms energy: -136.615903 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -16.394 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -208.748446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.748446 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.700 local terms energy: -124.399445 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -807.186710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.186710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.186710 (E_RNA) where: Base-Base interactions energy: -555.682 where: short stacking energy: -239.681 Base-Backbone interact. energy: -0.448 local terms energy: -251.057063 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -741.799704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.799704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.799704 (E_RNA) where: Base-Base interactions energy: -488.574 where: short stacking energy: -224.088 Base-Backbone interact. energy: -0.579 local terms energy: -252.646013 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -711.504696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.504696 (E_RNA) where: Base-Base interactions energy: -481.791 where: short stacking energy: -197.961 Base-Backbone interact. energy: 0.113 local terms energy: -229.826828 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -62.843 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -670.246034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.246034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.246034 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -196.837 Base-Backbone interact. energy: -0.856 local terms energy: -226.181482 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -635.420633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.420633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.420633 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.459 local terms energy: -233.685782 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -413.820209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.820209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.820209 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.576 local terms energy: -171.602962 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -361.316933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.316933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.316933 (E_RNA) where: Base-Base interactions energy: -200.956 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.405 local terms energy: -159.956007 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -21.723 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -357.831082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.831082 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -106.178 Base-Backbone interact. energy: 1.455 local terms energy: -161.187771 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -16.237 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -201.917048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.917048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.917048 (E_RNA) where: Base-Base interactions energy: -70.877 where: short stacking energy: -65.718 Base-Backbone interact. energy: 0.788 local terms energy: -131.827813 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -16.322 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -192.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.815723 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -51.069 Base-Backbone interact. energy: 2.157 local terms energy: -134.651349 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -790.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.951499 (E_RNA) where: Base-Base interactions energy: -542.279 where: short stacking energy: -230.621 Base-Backbone interact. energy: -1.069 local terms energy: -247.602734 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -75.021 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -736.570412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.570412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.570412 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -218.922 Base-Backbone interact. energy: -2.539 local terms energy: -252.456793 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -697.831214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.831214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.831214 (E_RNA) where: Base-Base interactions energy: -466.363 where: short stacking energy: -202.504 Base-Backbone interact. energy: -1.293 local terms energy: -230.174950 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -678.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.981455 (E_RNA) where: Base-Base interactions energy: -452.116 where: short stacking energy: -204.354 Base-Backbone interact. energy: -0.126 local terms energy: -226.740093 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -631.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007205 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.252 local terms energy: -204.941929 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -451.470033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.470033 (E_RNA) where: Base-Base interactions energy: -283.140 where: short stacking energy: -129.979 Base-Backbone interact. energy: -1.349 local terms energy: -166.980884 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -359.911206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911206 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.531 local terms energy: -158.743173 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -24.036 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -376.052706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.052706 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.328 local terms energy: -146.314069 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -218.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474517 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.982 local terms energy: -143.027515 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -23.191 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -203.701882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.701882 (E_RNA) where: Base-Base interactions energy: -68.636 where: short stacking energy: -62.756 Base-Backbone interact. energy: 5.281 local terms energy: -140.346370 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -29.411 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -797.631375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.631375 (E_RNA) where: Base-Base interactions energy: -543.324 where: short stacking energy: -234.560 Base-Backbone interact. energy: -1.013 local terms energy: -253.294060 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -733.461157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.461157 (E_RNA) where: Base-Base interactions energy: -480.077 where: short stacking energy: -236.007 Base-Backbone interact. energy: -0.219 local terms energy: -253.164998 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -709.919348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.919348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.919348 (E_RNA) where: Base-Base interactions energy: -471.371 where: short stacking energy: -230.828 Base-Backbone interact. energy: -0.834 local terms energy: -237.713841 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -674.986011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.986011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.986011 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -198.736 Base-Backbone interact. energy: 0.215 local terms energy: -236.581669 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -63.139 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -634.356622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.356622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.356622 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -198.337 Base-Backbone interact. energy: -0.573 local terms energy: -209.357325 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -460.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374501 (E_RNA) where: Base-Base interactions energy: -272.924 where: short stacking energy: -120.976 Base-Backbone interact. energy: 0.643 local terms energy: -188.093126 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -366.137632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.137632 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -94.840 Base-Backbone interact. energy: 0.537 local terms energy: -176.809852 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -356.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.493707 (E_RNA) where: Base-Base interactions energy: -205.893 where: short stacking energy: -106.302 Base-Backbone interact. energy: -2.239 local terms energy: -148.361926 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -272.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804829 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -71.183 Base-Backbone interact. energy: 2.417 local terms energy: -147.871489 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -17.769 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -188.434898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.434898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.434898 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.732 local terms energy: -122.785404 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -2.341 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -796.448229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.448229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.448229 (E_RNA) where: Base-Base interactions energy: -547.732 where: short stacking energy: -232.769 Base-Backbone interact. energy: -1.331 local terms energy: -247.384435 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -746.751758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.751758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.751758 (E_RNA) where: Base-Base interactions energy: -499.403 where: short stacking energy: -222.117 Base-Backbone interact. energy: -0.714 local terms energy: -246.635179 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -80.050 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -698.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.976158 (E_RNA) where: Base-Base interactions energy: -453.626 where: short stacking energy: -218.017 Base-Backbone interact. energy: -0.228 local terms energy: -245.122061 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -669.859883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.859883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.859883 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -209.713 Base-Backbone interact. energy: 0.961 local terms energy: -220.043107 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -602.954010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954010 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -189.976 Base-Backbone interact. energy: 0.955 local terms energy: -215.204847 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -455.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.174805 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -124.115 Base-Backbone interact. energy: -0.748 local terms energy: -193.818888 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -30.122 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -364.177858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177858 (E_RNA) where: Base-Base interactions energy: -199.244 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.472 local terms energy: -164.461737 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -17.140 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -329.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.876584 (E_RNA) where: Base-Base interactions energy: -181.641 where: short stacking energy: -92.658 Base-Backbone interact. energy: -0.033 local terms energy: -148.202520 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -224.151884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.151884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151884 (E_RNA) where: Base-Base interactions energy: -86.066 where: short stacking energy: -64.547 Base-Backbone interact. energy: -1.436 local terms energy: -136.649643 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -192.037617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037617 (E_RNA) where: Base-Base interactions energy: -54.812 where: short stacking energy: -23.387 Base-Backbone interact. energy: -1.139 local terms energy: -136.085839 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: 8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -787.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.012280 (E_RNA) where: Base-Base interactions energy: -535.695 where: short stacking energy: -229.636 Base-Backbone interact. energy: -1.523 local terms energy: -249.793993 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -731.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.891110 (E_RNA) where: Base-Base interactions energy: -484.390 where: short stacking energy: -227.343 Base-Backbone interact. energy: -0.002 local terms energy: -247.499528 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -76.374 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -691.343254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.343254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.343254 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.691 local terms energy: -247.293613 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -699.024829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.024829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.024829 (E_RNA) where: Base-Base interactions energy: -472.971 where: short stacking energy: -215.978 Base-Backbone interact. energy: -0.094 local terms energy: -225.959789 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -587.323672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323672 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -165.062 Base-Backbone interact. energy: 0.288 local terms energy: -201.796355 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -429.734392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.734392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.734392 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -116.901 Base-Backbone interact. energy: -2.141 local terms energy: -170.614385 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -18.512 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -334.045710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.045710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045710 (E_RNA) where: Base-Base interactions energy: -194.246 where: short stacking energy: -85.680 Base-Backbone interact. energy: 1.336 local terms energy: -141.135260 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.668 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -350.232103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.232103 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.984 local terms energy: -156.820656 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -213.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.368704 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.848 local terms energy: -132.818407 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -11.294 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -196.485927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.485927 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -58.168 Base-Backbone interact. energy: -2.021 local terms energy: -131.062151 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: 5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -813.042258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.042258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.042258 (E_RNA) where: Base-Base interactions energy: -546.241 where: short stacking energy: -232.494 Base-Backbone interact. energy: -1.235 local terms energy: -265.566162 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -76.372 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -735.150396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.150396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.150396 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -220.045 Base-Backbone interact. energy: -0.450 local terms energy: -258.164324 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -697.195777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195777 (E_RNA) where: Base-Base interactions energy: -463.167 where: short stacking energy: -216.369 Base-Backbone interact. energy: 0.018 local terms energy: -234.047649 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -66.786 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -671.119772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.119772 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -196.102 Base-Backbone interact. energy: -0.770 local terms energy: -227.169719 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -64.930 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.786232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786232 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.249 local terms energy: -209.077140 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -50.395 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -395.533156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533156 (E_RNA) where: Base-Base interactions energy: -217.688 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.632 local terms energy: -177.212999 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -368.545170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545170 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -105.143 Base-Backbone interact. energy: -0.797 local terms energy: -154.974354 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -337.368657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368657 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -104.745 Base-Backbone interact. energy: -1.409 local terms energy: -151.623754 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -204.374775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.374775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.374775 (E_RNA) where: Base-Base interactions energy: -70.400 where: short stacking energy: -57.259 Base-Backbone interact. energy: 2.840 local terms energy: -136.814340 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.377 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -215.702943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.702943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702943 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.263 local terms energy: -137.407923 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -26.926 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -793.669739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.669739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.669739 (E_RNA) where: Base-Base interactions energy: -541.006 where: short stacking energy: -242.788 Base-Backbone interact. energy: -2.515 local terms energy: -250.148279 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -733.478273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.478273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.478273 (E_RNA) where: Base-Base interactions energy: -489.005 where: short stacking energy: -210.402 Base-Backbone interact. energy: -0.926 local terms energy: -243.546480 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -74.349 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -716.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.259724 (E_RNA) where: Base-Base interactions energy: -478.892 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.553 local terms energy: -236.814490 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -690.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.851639 (E_RNA) where: Base-Base interactions energy: -458.833 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.314 local terms energy: -230.703969 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -565.982952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982952 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -167.880 Base-Backbone interact. energy: -1.398 local terms energy: -212.773964 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -424.336710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.336710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.336710 (E_RNA) where: Base-Base interactions energy: -251.050 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.503 local terms energy: -172.783176 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -342.547693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547693 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -104.430 Base-Backbone interact. energy: -1.074 local terms energy: -158.850788 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -331.036188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036188 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -82.256 Base-Backbone interact. energy: -0.637 local terms energy: -158.960884 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -206.287100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287100 (E_RNA) where: Base-Base interactions energy: -100.525 where: short stacking energy: -60.571 Base-Backbone interact. energy: 1.008 local terms energy: -106.769450 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.737 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -192.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.473399 (E_RNA) where: Base-Base interactions energy: -80.367 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.415 local terms energy: -111.690743 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -801.575252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.575252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.575252 (E_RNA) where: Base-Base interactions energy: -549.889 where: short stacking energy: -232.242 Base-Backbone interact. energy: -1.899 local terms energy: -249.787056 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -723.377069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.377069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.377069 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -218.355 Base-Backbone interact. energy: -0.576 local terms energy: -235.895212 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -691.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.551610 (E_RNA) where: Base-Base interactions energy: -461.402 where: short stacking energy: -195.948 Base-Backbone interact. energy: -1.940 local terms energy: -228.209522 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -681.565726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.565726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.565726 (E_RNA) where: Base-Base interactions energy: -456.416 where: short stacking energy: -199.025 Base-Backbone interact. energy: 0.392 local terms energy: -225.540905 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -651.746187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.746187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.746187 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -198.164 Base-Backbone interact. energy: -0.155 local terms energy: -223.891024 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -56.200 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -462.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.492650 (E_RNA) where: Base-Base interactions energy: -279.316 where: short stacking energy: -132.765 Base-Backbone interact. energy: 0.514 local terms energy: -183.690643 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -41.451 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -338.157099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.157099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157099 (E_RNA) where: Base-Base interactions energy: -165.820 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.432 local terms energy: -171.905388 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -363.756803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.756803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756803 (E_RNA) where: Base-Base interactions energy: -195.871 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.892 local terms energy: -166.993646 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -215.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.982480 (E_RNA) where: Base-Base interactions energy: -83.833 where: short stacking energy: -73.090 Base-Backbone interact. energy: 2.383 local terms energy: -134.531948 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -17.311 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -192.571348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.571348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.571348 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -53.323 Base-Backbone interact. energy: -1.427 local terms energy: -117.647565 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: 10.758 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -822.913339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.913339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.913339 (E_RNA) where: Base-Base interactions energy: -549.088 where: short stacking energy: -230.139 Base-Backbone interact. energy: -1.903 local terms energy: -271.922676 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -730.605883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.605883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.605883 (E_RNA) where: Base-Base interactions energy: -495.145 where: short stacking energy: -215.775 Base-Backbone interact. energy: -0.650 local terms energy: -234.811549 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -67.872 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: 172 Temperature: 1.000000 Total energy: -694.063112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.063112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.063112 (E_RNA) where: Base-Base interactions energy: -459.093 where: short stacking energy: -210.566 Base-Backbone interact. energy: -0.872 local terms energy: -234.098110 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -63.106 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -684.588651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.588651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.588651 (E_RNA) where: Base-Base interactions energy: -456.756 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.208 local terms energy: -227.624114 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -611.748631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.748631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748631 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -187.612 Base-Backbone interact. energy: 0.356 local terms energy: -216.716025 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -459.809306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809306 (E_RNA) where: Base-Base interactions energy: -274.861 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.438 local terms energy: -184.509469 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -361.396836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.396836 (E_RNA) where: Base-Base interactions energy: -187.217 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.573 local terms energy: -173.607038 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -17.858 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -374.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.343145 (E_RNA) where: Base-Base interactions energy: -217.045 where: short stacking energy: -104.845 Base-Backbone interact. energy: 5.013 local terms energy: -162.311066 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -210.746942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746942 (E_RNA) where: Base-Base interactions energy: -75.268 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.243 local terms energy: -135.236242 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.878 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -210.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.131925 (E_RNA) where: Base-Base interactions energy: -72.189 where: short stacking energy: -56.050 Base-Backbone interact. energy: 0.446 local terms energy: -138.388561 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -814.468469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.468469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.468469 (E_RNA) where: Base-Base interactions energy: -541.562 where: short stacking energy: -228.383 Base-Backbone interact. energy: -1.994 local terms energy: -270.912465 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -78.616 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: 173 Temperature: 0.950000 Total energy: -722.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.707221 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -203.454 Base-Backbone interact. energy: -1.159 local terms energy: -245.092284 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -68.623 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -695.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.432008 (E_RNA) where: Base-Base interactions energy: -449.338 where: short stacking energy: -205.231 Base-Backbone interact. energy: -0.972 local terms energy: -245.122524 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -693.284766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.284766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.284766 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -219.748 Base-Backbone interact. energy: -0.465 local terms energy: -227.980252 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -66.932 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: 173 Temperature: 1.100000 Total energy: -637.469685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.469685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.469685 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.041 local terms energy: -218.032921 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -59.001 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: 173 Temperature: 1.150000 Total energy: -449.298580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298580 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.863 local terms energy: -174.800140 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -365.579869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.579869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.579869 (E_RNA) where: Base-Base interactions energy: -205.294 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.087 local terms energy: -160.198815 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -381.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.343032 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -108.870 Base-Backbone interact. energy: 1.089 local terms energy: -154.276958 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -221.758737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758737 (E_RNA) where: Base-Base interactions energy: -74.699 where: short stacking energy: -63.945 Base-Backbone interact. energy: 1.112 local terms energy: -148.171421 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -8.228 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -209.769322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.769322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769322 (E_RNA) where: Base-Base interactions energy: -76.326 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.034 local terms energy: -133.408857 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.336 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: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -736.777648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.777648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.777648 (E_RNA) where: Base-Base interactions energy: -494.117 where: short stacking energy: -226.793 Base-Backbone interact. energy: 0.000 local terms energy: -242.661448 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -74.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -797.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.703634 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -244.160 Base-Backbone interact. energy: -1.088 local terms energy: -253.104264 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -79.274 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -698.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.486322 (E_RNA) where: Base-Base interactions energy: -459.038 where: short stacking energy: -202.254 Base-Backbone interact. energy: -1.164 local terms energy: -238.283841 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -690.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.799594 (E_RNA) where: Base-Base interactions energy: -468.385 where: short stacking energy: -206.606 Base-Backbone interact. energy: -0.116 local terms energy: -222.299541 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -622.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302000 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -185.030 Base-Backbone interact. energy: -1.447 local terms energy: -224.412144 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -56.812 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -436.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.310669 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.843 local terms energy: -170.259109 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -381.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207668 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -116.915 Base-Backbone interact. energy: 2.265 local terms energy: -171.959560 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -358.273865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.273865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.273865 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -116.128 Base-Backbone interact. energy: -3.184 local terms energy: -149.750893 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -14.105 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -207.459526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.459526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459526 (E_RNA) where: Base-Base interactions energy: -80.403 where: short stacking energy: -53.982 Base-Backbone interact. energy: -0.087 local terms energy: -126.970482 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -189.291374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.291374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.291374 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -66.960 Base-Backbone interact. energy: 2.153 local terms energy: -117.420320 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: 7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -720.458920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.458920 (E_RNA) where: Base-Base interactions energy: -471.788 where: short stacking energy: -203.356 Base-Backbone interact. energy: -1.029 local terms energy: -247.641959 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -777.858144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.858144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.858144 (E_RNA) where: Base-Base interactions energy: -536.112 where: short stacking energy: -214.397 Base-Backbone interact. energy: -0.976 local terms energy: -240.770492 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -713.637353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.637353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.637353 (E_RNA) where: Base-Base interactions energy: -480.135 where: short stacking energy: -207.376 Base-Backbone interact. energy: -0.118 local terms energy: -233.384613 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -67.366 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -642.611192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.611192 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -207.446 Base-Backbone interact. energy: 1.792 local terms energy: -238.111471 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -694.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.145170 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -202.942 Base-Backbone interact. energy: 0.482 local terms energy: -236.575142 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -67.867 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -459.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.064181 (E_RNA) where: Base-Base interactions energy: -296.741 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.750 local terms energy: -161.573604 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.110 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -365.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487093 (E_RNA) where: Base-Base interactions energy: -205.692 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.165 local terms energy: -159.629842 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -333.030966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.030966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.030966 (E_RNA) where: Base-Base interactions energy: -182.250 where: short stacking energy: -110.011 Base-Backbone interact. energy: -1.168 local terms energy: -149.612936 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -222.864213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864213 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -67.797 Base-Backbone interact. energy: -1.642 local terms energy: -152.116545 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -4.936 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -194.960295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.960295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.960295 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -47.288 Base-Backbone interact. energy: 3.784 local terms energy: -128.485118 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -810.787980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.787980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.787980 (E_RNA) where: Base-Base interactions energy: -545.217 where: short stacking energy: -241.400 Base-Backbone interact. energy: -0.628 local terms energy: -264.942429 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -78.806 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -720.924115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.924115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.924115 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -240.065 Base-Backbone interact. energy: 0.040 local terms energy: -240.073209 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -718.774437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.774437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774437 (E_RNA) where: Base-Base interactions energy: -486.683 where: short stacking energy: -206.308 Base-Backbone interact. energy: -0.834 local terms energy: -231.257749 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -63.176 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -685.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.872694 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -216.538 Base-Backbone interact. energy: -0.464 local terms energy: -225.868133 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -75.200 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: 176 Temperature: 1.100000 Total energy: -719.722648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.722648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.722648 (E_RNA) where: Base-Base interactions energy: -489.079 where: short stacking energy: -212.149 Base-Backbone interact. energy: -0.986 local terms energy: -229.658114 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -70.145 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -460.785518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.785518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785518 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -133.684 Base-Backbone interact. energy: 1.500 local terms energy: -159.216881 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -401.473434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.473434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.473434 (E_RNA) where: Base-Base interactions energy: -226.441 where: short stacking energy: -127.428 Base-Backbone interact. energy: 1.503 local terms energy: -176.535420 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -28.442 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -328.742672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742672 (E_RNA) where: Base-Base interactions energy: -176.225 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.976 local terms energy: -151.541374 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -207.893064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.893064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.893064 (E_RNA) where: Base-Base interactions energy: -67.265 where: short stacking energy: -60.325 Base-Backbone interact. energy: 0.115 local terms energy: -140.743727 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -201.566143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.566143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.566143 (E_RNA) where: Base-Base interactions energy: -91.339 where: short stacking energy: -47.674 Base-Backbone interact. energy: -1.806 local terms energy: -108.421590 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -807.810205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.810205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.810205 (E_RNA) where: Base-Base interactions energy: -544.612 where: short stacking energy: -231.477 Base-Backbone interact. energy: -1.923 local terms energy: -261.274898 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -80.851 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -738.994818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.994818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.994818 (E_RNA) where: Base-Base interactions energy: -504.330 where: short stacking energy: -215.093 Base-Backbone interact. energy: -1.074 local terms energy: -233.590777 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -64.513 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -707.021799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.021799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.021799 (E_RNA) where: Base-Base interactions energy: -467.010 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.242 local terms energy: -239.769974 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -76.881 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -688.286841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.286841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.286841 (E_RNA) where: Base-Base interactions energy: -473.443 where: short stacking energy: -198.376 Base-Backbone interact. energy: -0.694 local terms energy: -214.150008 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -61.987 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -642.247810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.247810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.247810 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.377 local terms energy: -217.855003 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -457.946706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.946706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946706 (E_RNA) where: Base-Base interactions energy: -277.399 where: short stacking energy: -146.935 Base-Backbone interact. energy: 1.297 local terms energy: -181.844100 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -358.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205005 (E_RNA) where: Base-Base interactions energy: -193.032 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.533 local terms energy: -164.640747 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -22.103 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -337.574152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.574152 (E_RNA) where: Base-Base interactions energy: -166.588 where: short stacking energy: -88.096 Base-Backbone interact. energy: -2.118 local terms energy: -168.868538 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -210.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676305 (E_RNA) where: Base-Base interactions energy: -81.028 where: short stacking energy: -65.530 Base-Backbone interact. energy: 0.378 local terms energy: -130.026576 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -208.488797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.488797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.488797 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -59.668 Base-Backbone interact. energy: 1.822 local terms energy: -120.261531 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: 7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -809.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.787693 (E_RNA) where: Base-Base interactions energy: -547.884 where: short stacking energy: -228.790 Base-Backbone interact. energy: 0.824 local terms energy: -262.727677 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -730.036808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.036808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.036808 (E_RNA) where: Base-Base interactions energy: -479.517 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.569 local terms energy: -249.951442 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -710.659843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.659843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.659843 (E_RNA) where: Base-Base interactions energy: -480.259 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.340 local terms energy: -230.060777 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -68.098 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -691.259748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.259748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.259748 (E_RNA) where: Base-Base interactions energy: -460.479 where: short stacking energy: -198.109 Base-Backbone interact. energy: -0.111 local terms energy: -230.669828 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -620.040364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.040364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.040364 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -186.474 Base-Backbone interact. energy: -0.259 local terms energy: -227.489125 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -455.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.258217 (E_RNA) where: Base-Base interactions energy: -280.983 where: short stacking energy: -143.372 Base-Backbone interact. energy: 0.268 local terms energy: -174.543796 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -347.723090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.723090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.723090 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -101.933 Base-Backbone interact. energy: -1.932 local terms energy: -150.626805 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -363.702123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702123 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.742 local terms energy: -152.644129 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -193.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.410181 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -51.471 Base-Backbone interact. energy: 0.838 local terms energy: -133.928005 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -14.817 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -184.916256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.916256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.916256 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.156 local terms energy: -129.365425 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: 6.424 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -798.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.661485 (E_RNA) where: Base-Base interactions energy: -535.404 where: short stacking energy: -228.628 Base-Backbone interact. energy: -2.457 local terms energy: -260.800111 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -75.753 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -754.398655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.398655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.398655 (E_RNA) where: Base-Base interactions energy: -508.802 where: short stacking energy: -227.861 Base-Backbone interact. energy: 3.361 local terms energy: -248.958155 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -721.316582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.316582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316582 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -224.054 Base-Backbone interact. energy: -0.868 local terms energy: -233.662033 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -685.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.862193 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -222.021 Base-Backbone interact. energy: -0.337 local terms energy: -244.028954 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -648.902722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.902722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.902722 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -204.550 Base-Backbone interact. energy: -0.050 local terms energy: -217.095261 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -476.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224876 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -136.060 Base-Backbone interact. energy: -2.175 local terms energy: -196.573321 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -36.717 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -345.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505589 (E_RNA) where: Base-Base interactions energy: -187.386 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.074 local terms energy: -158.045841 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -220.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898976 (E_RNA) where: Base-Base interactions energy: -96.202 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.712 local terms energy: -123.984729 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -328.110598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.110598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.110598 (E_RNA) where: Base-Base interactions energy: -181.132 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.181 local terms energy: -146.797181 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -23.145 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: 179 Temperature: 1.350000 Total energy: -200.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.317986 (E_RNA) where: Base-Base interactions energy: -64.391 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.262 local terms energy: -135.664469 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -15.298 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -756.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.294189 (E_RNA) where: Base-Base interactions energy: -507.868 where: short stacking energy: -234.946 Base-Backbone interact. energy: -0.213 local terms energy: -248.213689 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -794.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.076614 (E_RNA) where: Base-Base interactions energy: -534.605 where: short stacking energy: -227.611 Base-Backbone interact. energy: -0.989 local terms energy: -258.482515 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -715.167312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.167312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.167312 (E_RNA) where: Base-Base interactions energy: -464.963 where: short stacking energy: -217.543 Base-Backbone interact. energy: -0.853 local terms energy: -249.350494 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -689.607536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.607536 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -225.943 Base-Backbone interact. energy: -0.861 local terms energy: -239.585394 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -604.607473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607473 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -187.078 Base-Backbone interact. energy: -0.070 local terms energy: -212.572809 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -58.507 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -424.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.075118 (E_RNA) where: Base-Base interactions energy: -241.835 where: short stacking energy: -122.314 Base-Backbone interact. energy: -2.187 local terms energy: -180.052637 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -387.868175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.868175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.868175 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -112.761 Base-Backbone interact. energy: 1.339 local terms energy: -159.304747 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -25.043 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -237.491623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.491623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.491623 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -76.136 Base-Backbone interact. energy: -1.184 local terms energy: -118.585075 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -2.321 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -340.636729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.636729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.636729 (E_RNA) where: Base-Base interactions energy: -196.763 where: short stacking energy: -106.246 Base-Backbone interact. energy: 1.231 local terms energy: -145.104962 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -211.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.197559 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.323 local terms energy: -135.611288 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: 11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -761.316558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.316558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316558 (E_RNA) where: Base-Base interactions energy: -509.853 where: short stacking energy: -223.679 Base-Backbone interact. energy: -0.785 local terms energy: -250.678006 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -779.836280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.836280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.836280 (E_RNA) where: Base-Base interactions energy: -516.979 where: short stacking energy: -231.000 Base-Backbone interact. energy: -1.397 local terms energy: -261.459540 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -80.514 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: 181 Temperature: 1.000000 Total energy: -717.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845487 (E_RNA) where: Base-Base interactions energy: -473.561 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.686 local terms energy: -243.598970 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -68.296 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -667.062017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.062017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.062017 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -207.425 Base-Backbone interact. energy: -0.725 local terms energy: -209.481051 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -653.275521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.275521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.275521 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -210.839 Base-Backbone interact. energy: -0.833 local terms energy: -219.311645 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -64.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -446.589131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.589131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.589131 (E_RNA) where: Base-Base interactions energy: -280.271 where: short stacking energy: -117.441 Base-Backbone interact. energy: 0.115 local terms energy: -166.432958 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -20.290 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -364.454638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.454638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.454638 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.994 local terms energy: -170.139063 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -17.345 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: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -340.950379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950379 (E_RNA) where: Base-Base interactions energy: -202.359 where: short stacking energy: -111.461 Base-Backbone interact. energy: 0.147 local terms energy: -138.738477 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -224.549815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.549815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.549815 (E_RNA) where: Base-Base interactions energy: -78.470 where: short stacking energy: -68.411 Base-Backbone interact. energy: 1.018 local terms energy: -147.097789 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -213.015435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.015435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015435 (E_RNA) where: Base-Base interactions energy: -73.740 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.395 local terms energy: -138.880172 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -21.582 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -818.482940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.482940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.482940 (E_RNA) where: Base-Base interactions energy: -535.219 where: short stacking energy: -231.965 Base-Backbone interact. energy: -1.802 local terms energy: -281.461964 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -740.322257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.322257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.322257 (E_RNA) where: Base-Base interactions energy: -509.112 where: short stacking energy: -221.661 Base-Backbone interact. energy: -1.207 local terms energy: -230.003053 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -69.383 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: 182 Temperature: 1.000000 Total energy: -694.567548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.567548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.567548 (E_RNA) where: Base-Base interactions energy: -458.323 where: short stacking energy: -215.729 Base-Backbone interact. energy: -1.827 local terms energy: -234.417685 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -71.548 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -674.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.018139 (E_RNA) where: Base-Base interactions energy: -452.535 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.277 local terms energy: -221.205912 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -62.360 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -623.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.738717 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.321 local terms energy: -203.503475 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -425.808831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.808831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.808831 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.225 local terms energy: -177.469140 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -382.857527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.857527 (E_RNA) where: Base-Base interactions energy: -223.015 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.139 local terms energy: -159.703227 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -405.528678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.528678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.528678 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -111.629 Base-Backbone interact. energy: -1.100 local terms energy: -158.772451 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -23.457 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -216.666363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666363 (E_RNA) where: Base-Base interactions energy: -87.976 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.826 local terms energy: -127.864449 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.453563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.453563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.453563 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -59.661 Base-Backbone interact. energy: 0.018 local terms energy: -129.860998 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: 6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -796.201146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.201146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201146 (E_RNA) where: Base-Base interactions energy: -529.989 where: short stacking energy: -240.419 Base-Backbone interact. energy: -0.669 local terms energy: -265.542951 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -74.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -720.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.228078 (E_RNA) where: Base-Base interactions energy: -485.529 where: short stacking energy: -220.455 Base-Backbone interact. energy: 1.676 local terms energy: -236.374532 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -718.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.300338 (E_RNA) where: Base-Base interactions energy: -486.521 where: short stacking energy: -199.836 Base-Backbone interact. energy: -0.541 local terms energy: -231.238390 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -688.548057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.548057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.548057 (E_RNA) where: Base-Base interactions energy: -449.632 where: short stacking energy: -211.135 Base-Backbone interact. energy: -3.282 local terms energy: -235.634186 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -62.724 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -623.257401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.257401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.257401 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -190.632 Base-Backbone interact. energy: -1.410 local terms energy: -215.841829 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -55.320 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -379.082972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.082972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.082972 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -114.591 Base-Backbone interact. energy: -1.126 local terms energy: -164.933757 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -25.761 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: 183 Temperature: 1.200000 Total energy: -454.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.234180 (E_RNA) where: Base-Base interactions energy: -287.023 where: short stacking energy: -119.121 Base-Backbone interact. energy: 2.297 local terms energy: -169.508186 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -353.638971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638971 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -102.982 Base-Backbone interact. energy: 0.594 local terms energy: -155.410867 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -11.810 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: 183 Temperature: 1.300000 Total energy: -194.539479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539479 (E_RNA) where: Base-Base interactions energy: -83.556 where: short stacking energy: -50.506 Base-Backbone interact. energy: -1.015 local terms energy: -109.968810 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -180.997061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.997061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.997061 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -49.928 Base-Backbone interact. energy: 1.455 local terms energy: -129.823410 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -15.481 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -798.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.228441 (E_RNA) where: Base-Base interactions energy: -539.679 where: short stacking energy: -236.553 Base-Backbone interact. energy: -0.092 local terms energy: -258.457299 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -76.621 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -740.528653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.528653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.528653 (E_RNA) where: Base-Base interactions energy: -494.958 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.416 local terms energy: -245.154629 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -699.060748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.060748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.060748 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -201.959 Base-Backbone interact. energy: -0.673 local terms energy: -239.015976 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -688.799641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.799641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.799641 (E_RNA) where: Base-Base interactions energy: -459.955 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.312 local terms energy: -228.532488 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -68.455 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: 184 Temperature: 1.100000 Total energy: -624.798521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.798521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.798521 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.126 local terms energy: -232.053990 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -58.424 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -398.847798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.847798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.847798 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -112.005 Base-Backbone interact. energy: 1.564 local terms energy: -178.455724 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -22.807 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -413.077054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.077054 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -119.384 Base-Backbone interact. energy: 2.274 local terms energy: -158.679495 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -351.799179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.799179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.799179 (E_RNA) where: Base-Base interactions energy: -189.962 where: short stacking energy: -105.995 Base-Backbone interact. energy: -1.068 local terms energy: -160.769539 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -206.040937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.040937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.040937 (E_RNA) where: Base-Base interactions energy: -58.353 where: short stacking energy: -57.143 Base-Backbone interact. energy: 0.720 local terms energy: -148.408368 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -216.307099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.307099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.307099 (E_RNA) where: Base-Base interactions energy: -85.230 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.342 local terms energy: -130.734527 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -798.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.282737 (E_RNA) where: Base-Base interactions energy: -540.306 where: short stacking energy: -225.999 Base-Backbone interact. energy: -2.035 local terms energy: -255.941193 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -81.322 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -736.164050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.164050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.164050 (E_RNA) where: Base-Base interactions energy: -496.386 where: short stacking energy: -215.284 Base-Backbone interact. energy: -0.070 local terms energy: -239.708109 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -706.115178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.115178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.115178 (E_RNA) where: Base-Base interactions energy: -459.363 where: short stacking energy: -211.119 Base-Backbone interact. energy: -0.913 local terms energy: -245.839481 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -695.102125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.102125 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -212.878 Base-Backbone interact. energy: -1.473 local terms energy: -231.747814 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -637.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.440048 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -192.734 Base-Backbone interact. energy: 0.566 local terms energy: -216.365834 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -398.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.068852 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -122.341 Base-Backbone interact. energy: -1.202 local terms energy: -187.161778 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -412.740425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.740425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.740425 (E_RNA) where: Base-Base interactions energy: -240.727 where: short stacking energy: -104.860 Base-Backbone interact. energy: -1.659 local terms energy: -170.354372 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -353.184285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.184285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.184285 (E_RNA) where: Base-Base interactions energy: -198.003 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.949 local terms energy: -154.233014 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -13.552 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -235.020736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.020736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.020736 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -69.185 Base-Backbone interact. energy: 2.360 local terms energy: -117.175587 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -232.209852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.209852 (E_RNA) where: Base-Base interactions energy: -104.916 where: short stacking energy: -56.090 Base-Backbone interact. energy: -1.044 local terms energy: -126.249963 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -1.941 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -820.098385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.098385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.098385 (E_RNA) where: Base-Base interactions energy: -573.296 where: short stacking energy: -252.290 Base-Backbone interact. energy: -0.368 local terms energy: -246.433615 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -78.367 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -722.487369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.487369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.487369 (E_RNA) where: Base-Base interactions energy: -485.419 where: short stacking energy: -215.546 Base-Backbone interact. energy: -0.013 local terms energy: -237.055350 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -727.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.305758 (E_RNA) where: Base-Base interactions energy: -479.357 where: short stacking energy: -213.499 Base-Backbone interact. energy: -0.207 local terms energy: -247.742544 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -74.401 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -682.981261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981261 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -201.413 Base-Backbone interact. energy: -2.160 local terms energy: -231.910262 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -67.137 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -665.014826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.014826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.014826 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -206.540 Base-Backbone interact. energy: 0.019 local terms energy: -246.926216 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -410.351421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.351421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351421 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.862 local terms energy: -170.765099 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -30.483 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -418.096555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.096555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.096555 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.872 local terms energy: -179.154985 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -32.791 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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -365.592687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.592687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592687 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.592 local terms energy: -153.092632 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -210.085507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.085507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.085507 (E_RNA) where: Base-Base interactions energy: -85.594 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.607 local terms energy: -123.884483 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.501 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -193.507187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.507187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.507187 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.978 local terms energy: -135.362127 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -813.727180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.727180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.727180 (E_RNA) where: Base-Base interactions energy: -553.893 where: short stacking energy: -238.537 Base-Backbone interact. energy: -2.211 local terms energy: -257.622662 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -79.403 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -722.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.108647 (E_RNA) where: Base-Base interactions energy: -479.696 where: short stacking energy: -219.154 Base-Backbone interact. energy: -2.294 local terms energy: -240.118603 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -711.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.078340 (E_RNA) where: Base-Base interactions energy: -473.384 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.126 local terms energy: -237.568055 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -653.792222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.792222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792222 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -191.953 Base-Backbone interact. energy: -1.699 local terms energy: -205.114639 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -670.851909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.851909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.851909 (E_RNA) where: Base-Base interactions energy: -449.251 where: short stacking energy: -197.982 Base-Backbone interact. energy: -0.399 local terms energy: -221.202634 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -69.311 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -447.450534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.450534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.450534 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.326 local terms energy: -192.869054 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -394.700643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.700643 (E_RNA) where: Base-Base interactions energy: -204.993 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.725 local terms energy: -188.982297 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -371.104477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.104477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.104477 (E_RNA) where: Base-Base interactions energy: -200.240 where: short stacking energy: -107.470 Base-Backbone interact. energy: 2.257 local terms energy: -173.121875 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -207.783153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783153 (E_RNA) where: Base-Base interactions energy: -71.713 where: short stacking energy: -69.911 Base-Backbone interact. energy: 0.657 local terms energy: -136.726321 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -189.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.224216 (E_RNA) where: Base-Base interactions energy: -66.388 where: short stacking energy: -38.446 Base-Backbone interact. energy: 1.780 local terms energy: -124.615789 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: 10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -809.062991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.062991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.062991 (E_RNA) where: Base-Base interactions energy: -544.536 where: short stacking energy: -243.640 Base-Backbone interact. energy: -1.385 local terms energy: -263.142020 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -83.791 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -719.793051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.793051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.793051 (E_RNA) where: Base-Base interactions energy: -463.550 where: short stacking energy: -222.976 Base-Backbone interact. energy: -0.596 local terms energy: -255.646412 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -72.918 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -719.266343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.266343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.266343 (E_RNA) where: Base-Base interactions energy: -472.205 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.107 local terms energy: -246.954002 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -655.725112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.725112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.725112 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -200.243 Base-Backbone interact. energy: -0.903 local terms energy: -219.399718 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -679.922158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.922158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.922158 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -203.902 Base-Backbone interact. energy: -1.111 local terms energy: -242.931921 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -459.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.962462 (E_RNA) where: Base-Base interactions energy: -271.203 where: short stacking energy: -138.192 Base-Backbone interact. energy: 2.525 local terms energy: -191.283801 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -372.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.104220 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -112.848 Base-Backbone interact. energy: 1.147 local terms energy: -160.634211 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -351.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753442 (E_RNA) where: Base-Base interactions energy: -185.550 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.048 local terms energy: -166.155462 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -203.264766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264766 (E_RNA) where: Base-Base interactions energy: -73.370 where: short stacking energy: -59.532 Base-Backbone interact. energy: -1.822 local terms energy: -128.073012 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -208.278798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.278798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.278798 (E_RNA) where: Base-Base interactions energy: -57.715 where: short stacking energy: -43.011 Base-Backbone interact. energy: -0.690 local terms energy: -149.873312 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -806.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.774954 (E_RNA) where: Base-Base interactions energy: -548.896 where: short stacking energy: -236.385 Base-Backbone interact. energy: -0.004 local terms energy: -257.875320 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -717.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.810864 (E_RNA) where: Base-Base interactions energy: -476.523 where: short stacking energy: -200.451 Base-Backbone interact. energy: -0.128 local terms energy: -241.159832 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -68.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -704.925958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.925958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.925958 (E_RNA) where: Base-Base interactions energy: -464.573 where: short stacking energy: -205.178 Base-Backbone interact. energy: 0.562 local terms energy: -240.914948 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -690.130286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.130286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.130286 (E_RNA) where: Base-Base interactions energy: -460.900 where: short stacking energy: -209.761 Base-Backbone interact. energy: -2.933 local terms energy: -226.297047 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -640.792292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.792292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.792292 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -210.201 Base-Backbone interact. energy: -1.112 local terms energy: -220.270291 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -453.300253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.300253 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -128.439 Base-Backbone interact. energy: -1.384 local terms energy: -195.576583 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -372.608607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.608607 (E_RNA) where: Base-Base interactions energy: -211.343 where: short stacking energy: -124.703 Base-Backbone interact. energy: 4.894 local terms energy: -166.159438 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -24.228 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -345.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.356510 (E_RNA) where: Base-Base interactions energy: -188.249 where: short stacking energy: -74.162 Base-Backbone interact. energy: -1.965 local terms energy: -155.141882 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -11.442 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -206.418116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418116 (E_RNA) where: Base-Base interactions energy: -78.414 where: short stacking energy: -69.155 Base-Backbone interact. energy: 0.761 local terms energy: -128.764420 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -225.092761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.092761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.092761 (E_RNA) where: Base-Base interactions energy: -96.122 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.876 local terms energy: -128.094605 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -814.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.362969 (E_RNA) where: Base-Base interactions energy: -553.197 where: short stacking energy: -234.593 Base-Backbone interact. energy: -1.220 local terms energy: -259.945873 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -710.087112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.087112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.087112 (E_RNA) where: Base-Base interactions energy: -472.822 where: short stacking energy: -206.275 Base-Backbone interact. energy: -0.928 local terms energy: -236.337132 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -730.781101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.781101 (E_RNA) where: Base-Base interactions energy: -477.565 where: short stacking energy: -230.474 Base-Backbone interact. energy: -0.411 local terms energy: -252.804564 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -77.671 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -684.777238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.777238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.777238 (E_RNA) where: Base-Base interactions energy: -449.940 where: short stacking energy: -195.235 Base-Backbone interact. energy: -1.000 local terms energy: -233.836493 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -67.669 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -628.620920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.620920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.620920 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -185.770 Base-Backbone interact. energy: -0.683 local terms energy: -218.968597 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -62.476 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -455.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883685 (E_RNA) where: Base-Base interactions energy: -278.275 where: short stacking energy: -140.162 Base-Backbone interact. energy: -1.477 local terms energy: -176.131796 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -34.586 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -383.512684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.512684 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -108.362 Base-Backbone interact. energy: 5.320 local terms energy: -176.652627 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -375.732946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732946 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.882 local terms energy: -168.239673 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -200.811192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.811192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.811192 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -52.571 Base-Backbone interact. energy: -0.453 local terms energy: -135.532447 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: 5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -190.905273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.905273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.905273 (E_RNA) where: Base-Base interactions energy: -77.045 where: short stacking energy: -51.501 Base-Backbone interact. energy: 2.564 local terms energy: -116.424341 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -801.501227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.501227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.501227 (E_RNA) where: Base-Base interactions energy: -540.644 where: short stacking energy: -236.362 Base-Backbone interact. energy: -0.709 local terms energy: -260.147710 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -78.541 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -725.000381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.000381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.000381 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -217.484 Base-Backbone interact. energy: -1.272 local terms energy: -255.620679 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -723.389314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.389314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.389314 (E_RNA) where: Base-Base interactions energy: -486.009 where: short stacking energy: -209.782 Base-Backbone interact. energy: 1.508 local terms energy: -238.888311 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -69.145 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -681.539190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.539190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.539190 (E_RNA) where: Base-Base interactions energy: -454.762 where: short stacking energy: -210.570 Base-Backbone interact. energy: -2.104 local terms energy: -224.672576 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -64.834 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: 191 Temperature: 1.100000 Total energy: -619.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.403144 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -192.781 Base-Backbone interact. energy: -0.551 local terms energy: -216.760414 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -54.120 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -436.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.751929 (E_RNA) where: Base-Base interactions energy: -249.667 where: short stacking energy: -121.363 Base-Backbone interact. energy: -1.432 local terms energy: -185.653174 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -400.772842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.772842 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.548 local terms energy: -177.447266 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -25.422 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -335.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398932 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -108.732 Base-Backbone interact. energy: 0.704 local terms energy: -149.002795 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -202.854064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.854064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.854064 (E_RNA) where: Base-Base interactions energy: -75.098 where: short stacking energy: -66.034 Base-Backbone interact. energy: 2.021 local terms energy: -129.777475 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: 10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -200.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630831 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -54.392 Base-Backbone interact. energy: -1.179 local terms energy: -114.956086 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: 7.249 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -803.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.594326 (E_RNA) where: Base-Base interactions energy: -551.112 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.498 local terms energy: -251.984471 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -710.658163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.658163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.658163 (E_RNA) where: Base-Base interactions energy: -466.639 where: short stacking energy: -204.060 Base-Backbone interact. energy: -0.987 local terms energy: -243.032370 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -724.660277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.660277 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -223.028 Base-Backbone interact. energy: 0.274 local terms energy: -241.570849 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -70.976 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -682.181690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.181690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.181690 (E_RNA) where: Base-Base interactions energy: -474.672 where: short stacking energy: -208.116 Base-Backbone interact. energy: -0.522 local terms energy: -206.988028 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -616.527296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.527296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.527296 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -192.336 Base-Backbone interact. energy: -1.013 local terms energy: -224.651813 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -59.829 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -422.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.300764 (E_RNA) where: Base-Base interactions energy: -244.339 where: short stacking energy: -123.029 Base-Backbone interact. energy: -1.603 local terms energy: -176.359119 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -378.162937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.162937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.162937 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -92.071 Base-Backbone interact. energy: -1.348 local terms energy: -174.553238 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -372.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.111374 (E_RNA) where: Base-Base interactions energy: -205.053 where: short stacking energy: -99.356 Base-Backbone interact. energy: -0.428 local terms energy: -166.630510 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -243.296707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.296707 (E_RNA) where: Base-Base interactions energy: -110.497 where: short stacking energy: -54.518 Base-Backbone interact. energy: 0.053 local terms energy: -132.853097 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.343 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -195.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808047 (E_RNA) where: Base-Base interactions energy: -65.210 where: short stacking energy: -43.230 Base-Backbone interact. energy: -1.100 local terms energy: -129.497274 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: 3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -808.545384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.545384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.545384 (E_RNA) where: Base-Base interactions energy: -540.006 where: short stacking energy: -235.126 Base-Backbone interact. energy: -0.960 local terms energy: -267.579588 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -80.606 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -726.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.969261 (E_RNA) where: Base-Base interactions energy: -484.864 where: short stacking energy: -219.200 Base-Backbone interact. energy: -0.605 local terms energy: -241.500575 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -68.905 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -716.294482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.294482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.294482 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -213.958 Base-Backbone interact. energy: -0.925 local terms energy: -236.530741 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -665.249995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.249995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.249995 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -196.383 Base-Backbone interact. energy: -0.416 local terms energy: -228.913685 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -70.174 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -609.785621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785621 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -182.998 Base-Backbone interact. energy: -1.193 local terms energy: -214.313148 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -493.669900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669900 (E_RNA) where: Base-Base interactions energy: -303.224 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.474 local terms energy: -189.971517 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -29.994 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -381.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180584 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -132.600 Base-Backbone interact. energy: 0.838 local terms energy: -155.549950 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -376.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.957745 (E_RNA) where: Base-Base interactions energy: -228.579 where: short stacking energy: -106.670 Base-Backbone interact. energy: -1.335 local terms energy: -147.043749 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -20.577 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -212.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575570 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.851 local terms energy: -131.782064 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -196.125164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.125164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.125164 (E_RNA) where: Base-Base interactions energy: -67.138 where: short stacking energy: -50.434 Base-Backbone interact. energy: -2.736 local terms energy: -126.251646 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: 7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -797.451660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.451660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.451660 (E_RNA) where: Base-Base interactions energy: -546.399 where: short stacking energy: -237.893 Base-Backbone interact. energy: -1.245 local terms energy: -249.808129 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -76.836 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: 194 Temperature: 0.950000 Total energy: -728.176144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.176144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.176144 (E_RNA) where: Base-Base interactions energy: -486.232 where: short stacking energy: -226.557 Base-Backbone interact. energy: 0.682 local terms energy: -242.626145 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -694.346221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.346221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.346221 (E_RNA) where: Base-Base interactions energy: -461.991 where: short stacking energy: -208.826 Base-Backbone interact. energy: -0.269 local terms energy: -232.086232 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -64.437 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -672.430534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.430534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.430534 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -198.060 Base-Backbone interact. energy: 0.193 local terms energy: -222.054072 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -605.900051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.900051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900051 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -177.046 Base-Backbone interact. energy: -1.681 local terms energy: -214.334021 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -487.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.327676 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.305 local terms energy: -182.823852 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -414.156494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.156494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156494 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -115.267 Base-Backbone interact. energy: 1.354 local terms energy: -181.817270 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -360.263875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.263875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.263875 (E_RNA) where: Base-Base interactions energy: -196.680 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.484 local terms energy: -163.099600 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -20.897 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -232.189329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.189329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.189329 (E_RNA) where: Base-Base interactions energy: -90.457 where: short stacking energy: -78.956 Base-Backbone interact. energy: 1.271 local terms energy: -143.002680 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -225.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.354412 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -62.231 Base-Backbone interact. energy: -1.468 local terms energy: -127.168831 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -802.603473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.603473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.603473 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -251.034 Base-Backbone interact. energy: -0.979 local terms energy: -252.340637 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -77.742 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -744.180421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.180421 (E_RNA) where: Base-Base interactions energy: -499.995 where: short stacking energy: -212.603 Base-Backbone interact. energy: -0.935 local terms energy: -243.250605 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -696.481211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.481211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.481211 (E_RNA) where: Base-Base interactions energy: -465.502 where: short stacking energy: -209.922 Base-Backbone interact. energy: -0.350 local terms energy: -230.629888 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -61.435 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -658.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.257856 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -192.759 Base-Backbone interact. energy: 1.163 local terms energy: -217.114614 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -58.889 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -624.652332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652332 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -189.680 Base-Backbone interact. energy: -0.604 local terms energy: -223.924609 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -54.198 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -507.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695029 (E_RNA) where: Base-Base interactions energy: -300.051 where: short stacking energy: -141.874 Base-Backbone interact. energy: -1.498 local terms energy: -206.146470 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -398.596966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.596966 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -111.382 Base-Backbone interact. energy: 4.137 local terms energy: -167.978460 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -366.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697797 (E_RNA) where: Base-Base interactions energy: -193.457 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.320 local terms energy: -172.920519 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -217.541520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.541520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541520 (E_RNA) where: Base-Base interactions energy: -80.031 where: short stacking energy: -51.777 Base-Backbone interact. energy: -1.705 local terms energy: -135.806210 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -2.126 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -195.839915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.839915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.839915 (E_RNA) where: Base-Base interactions energy: -76.322 where: short stacking energy: -55.783 Base-Backbone interact. energy: -1.776 local terms energy: -117.741610 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -801.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.174547 (E_RNA) where: Base-Base interactions energy: -558.477 where: short stacking energy: -232.693 Base-Backbone interact. energy: -0.238 local terms energy: -242.459557 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -753.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.514940 (E_RNA) where: Base-Base interactions energy: -505.252 where: short stacking energy: -225.073 Base-Backbone interact. energy: 0.265 local terms energy: -248.528337 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -691.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.612080 (E_RNA) where: Base-Base interactions energy: -456.144 where: short stacking energy: -215.657 Base-Backbone interact. energy: 0.133 local terms energy: -235.600780 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -69.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -653.298767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.298767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.298767 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -190.099 Base-Backbone interact. energy: -0.080 local terms energy: -221.325940 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -628.217612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.217612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.217612 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -199.998 Base-Backbone interact. energy: -1.040 local terms energy: -218.101475 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -61.072 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -473.107632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.107632 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.974 local terms energy: -174.248622 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -411.827878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.827878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827878 (E_RNA) where: Base-Base interactions energy: -251.471 where: short stacking energy: -122.331 Base-Backbone interact. energy: 0.927 local terms energy: -161.283273 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -357.717075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.717075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.717075 (E_RNA) where: Base-Base interactions energy: -202.235 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.642 local terms energy: -154.839996 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -226.918413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918413 (E_RNA) where: Base-Base interactions energy: -87.395 where: short stacking energy: -65.109 Base-Backbone interact. energy: -1.073 local terms energy: -138.450601 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -214.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.306997 (E_RNA) where: Base-Base interactions energy: -85.353 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.174 local terms energy: -128.779833 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -801.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.708732 (E_RNA) where: Base-Base interactions energy: -561.365 where: short stacking energy: -237.598 Base-Backbone interact. energy: -0.944 local terms energy: -239.399811 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -75.299 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -725.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.277369 (E_RNA) where: Base-Base interactions energy: -485.938 where: short stacking energy: -235.559 Base-Backbone interact. energy: 0.064 local terms energy: -239.402662 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -75.481 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -731.480710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.480710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.480710 (E_RNA) where: Base-Base interactions energy: -494.611 where: short stacking energy: -212.165 Base-Backbone interact. energy: -0.370 local terms energy: -236.499175 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -74.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -670.626490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.626490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.626490 (E_RNA) where: Base-Base interactions energy: -452.233 where: short stacking energy: -198.562 Base-Backbone interact. energy: 1.002 local terms energy: -219.395697 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -64.805 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -601.891316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891316 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -191.793 Base-Backbone interact. energy: -1.457 local terms energy: -218.665660 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -57.228 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: 197 Temperature: 1.150000 Total energy: -394.428987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.428987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428987 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -115.072 Base-Backbone interact. energy: 3.769 local terms energy: -171.292598 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -404.165168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.165168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.165168 (E_RNA) where: Base-Base interactions energy: -238.378 where: short stacking energy: -105.351 Base-Backbone interact. energy: -2.275 local terms energy: -163.512313 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -325.099022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.099022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.099022 (E_RNA) where: Base-Base interactions energy: -166.152 where: short stacking energy: -86.109 Base-Backbone interact. energy: 1.073 local terms energy: -160.020192 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -8.588 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -212.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.115966 (E_RNA) where: Base-Base interactions energy: -82.722 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.178 local terms energy: -129.216321 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -27.388 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -196.305282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.305282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.305282 (E_RNA) where: Base-Base interactions energy: -70.890 where: short stacking energy: -44.782 Base-Backbone interact. energy: -1.390 local terms energy: -124.025676 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -24.068 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -801.166102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.166102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.166102 (E_RNA) where: Base-Base interactions energy: -547.258 where: short stacking energy: -237.138 Base-Backbone interact. energy: 2.389 local terms energy: -256.297252 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -723.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.102722 (E_RNA) where: Base-Base interactions energy: -481.008 where: short stacking energy: -221.869 Base-Backbone interact. energy: -1.128 local terms energy: -240.966707 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -72.511 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -720.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.060810 (E_RNA) where: Base-Base interactions energy: -471.376 where: short stacking energy: -214.831 Base-Backbone interact. energy: -1.514 local terms energy: -247.171429 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -700.569995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.569995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.569995 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -203.882 Base-Backbone interact. energy: -1.572 local terms energy: -243.460236 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -68.349 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -589.153277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.153277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153277 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.921 local terms energy: -214.495570 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -387.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667730 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.850 local terms energy: -159.425912 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -413.766286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.766286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.766286 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -126.657 Base-Backbone interact. energy: 2.124 local terms energy: -188.055786 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -32.591 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -261.404236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.404236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.404236 (E_RNA) where: Base-Base interactions energy: -130.348 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.793 local terms energy: -130.262515 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -19.440 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -210.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392747 (E_RNA) where: Base-Base interactions energy: -70.157 where: short stacking energy: -55.796 Base-Backbone interact. energy: -1.156 local terms energy: -139.080445 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -7.838 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -194.250349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.250349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.250349 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.696 local terms energy: -128.795279 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -802.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.083424 (E_RNA) where: Base-Base interactions energy: -554.225 where: short stacking energy: -234.356 Base-Backbone interact. energy: 0.078 local terms energy: -247.936693 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -71.244 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -728.056311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.056311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.056311 (E_RNA) where: Base-Base interactions energy: -483.396 where: short stacking energy: -233.872 Base-Backbone interact. energy: -1.023 local terms energy: -243.637349 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -709.861695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.861695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861695 (E_RNA) where: Base-Base interactions energy: -464.871 where: short stacking energy: -217.681 Base-Backbone interact. energy: -0.775 local terms energy: -244.215710 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -706.968915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.968915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.968915 (E_RNA) where: Base-Base interactions energy: -469.627 where: short stacking energy: -196.504 Base-Backbone interact. energy: -0.526 local terms energy: -236.815655 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -69.288 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -613.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.027787 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -187.934 Base-Backbone interact. energy: -0.605 local terms energy: -197.317271 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -398.372984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.372984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372984 (E_RNA) where: Base-Base interactions energy: -221.486 where: short stacking energy: -107.253 Base-Backbone interact. energy: -0.633 local terms energy: -176.253817 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -374.436803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.436803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436803 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.331 local terms energy: -172.735477 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -224.885026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885026 (E_RNA) where: Base-Base interactions energy: -87.962 where: short stacking energy: -74.912 Base-Backbone interact. energy: 3.373 local terms energy: -140.296220 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -22.805 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -243.566719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566719 (E_RNA) where: Base-Base interactions energy: -99.056 where: short stacking energy: -75.896 Base-Backbone interact. energy: 1.441 local terms energy: -145.951042 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -209.471306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.471306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.471306 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -43.403 Base-Backbone interact. energy: -1.549 local terms energy: -142.144119 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -806.159099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.159099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.159099 (E_RNA) where: Base-Base interactions energy: -548.076 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.797 local terms energy: -257.285327 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -720.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.593640 (E_RNA) where: Base-Base interactions energy: -475.000 where: short stacking energy: -213.086 Base-Backbone interact. energy: 0.494 local terms energy: -246.087943 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -70.252 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -709.321765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.321765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.321765 (E_RNA) where: Base-Base interactions energy: -472.595 where: short stacking energy: -217.277 Base-Backbone interact. energy: -0.826 local terms energy: -235.900785 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -685.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.640551 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -194.488 Base-Backbone interact. energy: 1.123 local terms energy: -240.046006 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -645.974776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.974776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974776 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -201.154 Base-Backbone interact. energy: -1.213 local terms energy: -230.901732 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -416.471248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.471248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.471248 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -101.075 Base-Backbone interact. energy: -0.089 local terms energy: -184.208405 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -364.469259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.469259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.469259 (E_RNA) where: Base-Base interactions energy: -199.913 where: short stacking energy: -116.560 Base-Backbone interact. energy: 0.281 local terms energy: -164.837218 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -21.901 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -216.169976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.169976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.169976 (E_RNA) where: Base-Base interactions energy: -69.392 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.512 local terms energy: -146.266585 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -28.002 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -205.523327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.523327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.523327 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -59.875 Base-Backbone interact. energy: -1.536 local terms energy: -136.985828 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -189.669572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.669572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669572 (E_RNA) where: Base-Base interactions energy: -67.219 where: short stacking energy: -54.284 Base-Backbone interact. energy: -0.258 local terms energy: -122.192399 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: 0.462 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: 201 Temperature: 0.900000 Total energy: -813.814163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.814163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.814163 (E_RNA) where: Base-Base interactions energy: -552.174 where: short stacking energy: -238.246 Base-Backbone interact. energy: 0.116 local terms energy: -261.756541 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -725.735906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.735906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.735906 (E_RNA) where: Base-Base interactions energy: -486.211 where: short stacking energy: -214.165 Base-Backbone interact. energy: -0.773 local terms energy: -238.751774 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -695.235704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.235704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.235704 (E_RNA) where: Base-Base interactions energy: -460.239 where: short stacking energy: -202.960 Base-Backbone interact. energy: -1.656 local terms energy: -233.340371 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -650.360072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.360072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.360072 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -197.997 Base-Backbone interact. energy: 1.828 local terms energy: -213.456097 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -61.483 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -693.059691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.059691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.059691 (E_RNA) where: Base-Base interactions energy: -457.067 where: short stacking energy: -208.892 Base-Backbone interact. energy: -0.163 local terms energy: -235.829576 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -440.568147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.568147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.568147 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.867 local terms energy: -164.051111 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -360.379766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.379766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.379766 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -101.523 Base-Backbone interact. energy: -1.213 local terms energy: -155.963698 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -218.528605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.528605 (E_RNA) where: Base-Base interactions energy: -63.894 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.519 local terms energy: -154.115036 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -198.689606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.689606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.689606 (E_RNA) where: Base-Base interactions energy: -74.047 where: short stacking energy: -66.141 Base-Backbone interact. energy: -1.412 local terms energy: -123.230803 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.080 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -189.251894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.251894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.251894 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -44.445 Base-Backbone interact. energy: 0.905 local terms energy: -135.399688 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: 7.706 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -800.261235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.261235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.261235 (E_RNA) where: Base-Base interactions energy: -539.795 where: short stacking energy: -218.519 Base-Backbone interact. energy: -1.253 local terms energy: -259.213135 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -74.142 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: 202 Temperature: 0.950000 Total energy: -705.846159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.846159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.846159 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -212.451 Base-Backbone interact. energy: -1.486 local terms energy: -235.764034 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -692.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.901945 (E_RNA) where: Base-Base interactions energy: -455.251 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.437 local terms energy: -237.213286 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -667.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.730111 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -206.661 Base-Backbone interact. energy: 0.635 local terms energy: -224.146127 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -649.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.331656 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.084 local terms energy: -220.319371 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -63.573 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -508.304571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.304571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.304571 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.897 local terms energy: -179.582922 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -373.788656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788656 (E_RNA) where: Base-Base interactions energy: -202.484 where: short stacking energy: -110.544 Base-Backbone interact. energy: -1.844 local terms energy: -169.460921 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -14.307 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -219.914106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.914106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.914106 (E_RNA) where: Base-Base interactions energy: -81.377 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.010 local terms energy: -138.526785 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -198.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.500178 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -57.028 Base-Backbone interact. energy: 0.393 local terms energy: -128.285860 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: 11.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -195.590525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.590525 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.191 local terms energy: -114.144110 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -808.841769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.841769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.841769 (E_RNA) where: Base-Base interactions energy: -556.277 where: short stacking energy: -242.430 Base-Backbone interact. energy: -1.130 local terms energy: -251.434403 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -80.323 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: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -717.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.039324 (E_RNA) where: Base-Base interactions energy: -473.161 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.141 local terms energy: -242.737758 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -699.811502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.811502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811502 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -207.367 Base-Backbone interact. energy: -0.096 local terms energy: -225.913261 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -65.294 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -658.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.998086 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -211.464 Base-Backbone interact. energy: -1.131 local terms energy: -222.917635 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -682.593913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.593913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.593913 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -191.082 Base-Backbone interact. energy: -1.219 local terms energy: -218.358077 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -62.955 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: 203 Temperature: 1.150000 Total energy: -497.126224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.126224 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -133.982 Base-Backbone interact. energy: -1.325 local terms energy: -183.465089 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.437 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -363.361492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.361492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.361492 (E_RNA) where: Base-Base interactions energy: -204.035 where: short stacking energy: -108.674 Base-Backbone interact. energy: 0.420 local terms energy: -159.746706 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -18.627 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -282.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371275 (E_RNA) where: Base-Base interactions energy: -116.063 where: short stacking energy: -67.407 Base-Backbone interact. energy: -1.353 local terms energy: -164.955884 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -27.686 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -205.768475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.768475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.768475 (E_RNA) where: Base-Base interactions energy: -82.068 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.557 local terms energy: -123.143738 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -191.780477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.780477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.780477 (E_RNA) where: Base-Base interactions energy: -64.877 where: short stacking energy: -45.870 Base-Backbone interact. energy: -2.107 local terms energy: -124.796452 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.818 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -807.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.718885 (E_RNA) where: Base-Base interactions energy: -538.082 where: short stacking energy: -237.627 Base-Backbone interact. energy: -0.368 local terms energy: -269.268372 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -735.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.469716 (E_RNA) where: Base-Base interactions energy: -490.786 where: short stacking energy: -215.773 Base-Backbone interact. energy: -1.954 local terms energy: -242.728966 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -65.653 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -697.733306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.733306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.733306 (E_RNA) where: Base-Base interactions energy: -472.015 where: short stacking energy: -210.746 Base-Backbone interact. energy: -0.667 local terms energy: -225.051694 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -673.371645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.371645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.371645 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -201.350 Base-Backbone interact. energy: -0.197 local terms energy: -236.742427 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -63.200 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: 204 Temperature: 1.100000 Total energy: -650.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.688634 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -200.401 Base-Backbone interact. energy: -0.169 local terms energy: -213.761789 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -61.211 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -468.575666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.575666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575666 (E_RNA) where: Base-Base interactions energy: -293.497 where: short stacking energy: -128.576 Base-Backbone interact. energy: -1.147 local terms energy: -173.931125 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -29.076 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -398.541206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.541206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.541206 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.636 local terms energy: -176.932262 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -226.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.577037 (E_RNA) where: Base-Base interactions energy: -86.660 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.738 local terms energy: -139.179315 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -20.413 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -213.438115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.438115 (E_RNA) where: Base-Base interactions energy: -61.597 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.640 local terms energy: -151.201181 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: 5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -183.748607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.748607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.748607 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -50.050 Base-Backbone interact. energy: -1.387 local terms energy: -128.307902 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: 6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -806.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275303 (E_RNA) where: Base-Base interactions energy: -539.503 where: short stacking energy: -245.314 Base-Backbone interact. energy: -0.200 local terms energy: -266.571946 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -736.627888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.627888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.627888 (E_RNA) where: Base-Base interactions energy: -497.430 where: short stacking energy: -222.393 Base-Backbone interact. energy: 1.350 local terms energy: -240.548618 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -707.916040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.916040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.916040 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -224.480 Base-Backbone interact. energy: -0.581 local terms energy: -236.432267 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -70.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -694.518196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.518196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.518196 (E_RNA) where: Base-Base interactions energy: -463.061 where: short stacking energy: -210.806 Base-Backbone interact. energy: -0.357 local terms energy: -231.100314 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -70.662 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -639.773014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.773014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.773014 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.464 local terms energy: -220.690702 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -466.612964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.612964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612964 (E_RNA) where: Base-Base interactions energy: -293.004 where: short stacking energy: -146.462 Base-Backbone interact. energy: 0.707 local terms energy: -174.316204 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -390.855414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.855414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.855414 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.866 local terms energy: -170.782978 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -232.193315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193315 (E_RNA) where: Base-Base interactions energy: -74.570 where: short stacking energy: -69.639 Base-Backbone interact. energy: 0.759 local terms energy: -158.383025 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -209.338123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338123 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -67.061 Base-Backbone interact. energy: 2.573 local terms energy: -118.764038 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.828 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -198.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305009 (E_RNA) where: Base-Base interactions energy: -76.326 where: short stacking energy: -55.597 Base-Backbone interact. energy: 4.043 local terms energy: -126.022489 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.150 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -822.601188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.601188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.601188 (E_RNA) where: Base-Base interactions energy: -553.826 where: short stacking energy: -236.361 Base-Backbone interact. energy: -0.917 local terms energy: -267.857812 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -82.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -740.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.158746 (E_RNA) where: Base-Base interactions energy: -504.731 where: short stacking energy: -217.044 Base-Backbone interact. energy: -0.168 local terms energy: -235.259416 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -712.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.494336 (E_RNA) where: Base-Base interactions energy: -477.850 where: short stacking energy: -211.209 Base-Backbone interact. energy: -2.099 local terms energy: -232.545553 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -690.307203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.307203 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.181 local terms energy: -226.524776 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -626.407963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.407963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.407963 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.230 local terms energy: -210.403153 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -498.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959850 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -133.441 Base-Backbone interact. energy: -1.881 local terms energy: -180.706525 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -33.961 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -397.450469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.450469 (E_RNA) where: Base-Base interactions energy: -221.449 where: short stacking energy: -112.562 Base-Backbone interact. energy: 3.249 local terms energy: -179.251083 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -230.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428234 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -77.265 Base-Backbone interact. energy: 0.140 local terms energy: -144.018655 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -200.177550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.177550 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -53.899 Base-Backbone interact. energy: -1.653 local terms energy: -121.251470 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: 2.322 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -201.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330445 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -48.191 Base-Backbone interact. energy: 1.680 local terms energy: -140.691755 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -808.608527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.608527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.608527 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -237.034 Base-Backbone interact. energy: 1.430 local terms energy: -260.845221 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -74.386 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -753.018629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.018629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.018629 (E_RNA) where: Base-Base interactions energy: -508.198 where: short stacking energy: -226.763 Base-Backbone interact. energy: -0.260 local terms energy: -244.559701 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -72.726 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -724.450410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.450410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.450410 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -215.756 Base-Backbone interact. energy: -0.475 local terms energy: -236.983853 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -702.249336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.249336 (E_RNA) where: Base-Base interactions energy: -464.818 where: short stacking energy: -207.562 Base-Backbone interact. energy: 0.497 local terms energy: -237.928158 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -596.173075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173075 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -188.452 Base-Backbone interact. energy: -0.346 local terms energy: -193.416607 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -504.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058593 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -145.568 Base-Backbone interact. energy: 2.346 local terms energy: -180.120225 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -401.002921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.002921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.002921 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.973 local terms energy: -176.719132 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -222.825940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.825940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825940 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.537 local terms energy: -144.454258 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -9.152 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -201.901006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.901006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.901006 (E_RNA) where: Base-Base interactions energy: -80.347 where: short stacking energy: -53.627 Base-Backbone interact. energy: 2.834 local terms energy: -124.387624 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -21.380 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -198.517106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.517106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.517106 (E_RNA) where: Base-Base interactions energy: -74.212 where: short stacking energy: -60.776 Base-Backbone interact. energy: 0.682 local terms energy: -124.986710 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.497 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -811.232150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.232150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.232150 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -245.267 Base-Backbone interact. energy: -3.608 local terms energy: -251.948981 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -78.657 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: 208 Temperature: 0.950000 Total energy: -749.644828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.644828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.644828 (E_RNA) where: Base-Base interactions energy: -502.679 where: short stacking energy: -231.699 Base-Backbone interact. energy: -0.021 local terms energy: -246.944804 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -734.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.247843 (E_RNA) where: Base-Base interactions energy: -494.145 where: short stacking energy: -208.101 Base-Backbone interact. energy: -1.439 local terms energy: -238.663283 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -68.967 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: 208 Temperature: 1.050000 Total energy: -686.609132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.609132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.609132 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -213.205 Base-Backbone interact. energy: -1.723 local terms energy: -235.046020 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -72.376 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -618.146753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.146753 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.731 local terms energy: -209.702694 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -55.151 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -527.898765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898765 (E_RNA) where: Base-Base interactions energy: -355.434 where: short stacking energy: -148.743 Base-Backbone interact. energy: -2.108 local terms energy: -170.356908 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -368.261154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.261154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.261154 (E_RNA) where: Base-Base interactions energy: -204.126 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.703 local terms energy: -163.431749 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -15.371 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -223.663702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.663702 (E_RNA) where: Base-Base interactions energy: -79.107 where: short stacking energy: -64.639 Base-Backbone interact. energy: -0.605 local terms energy: -143.951769 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -201.267522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.267522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.267522 (E_RNA) where: Base-Base interactions energy: -73.948 where: short stacking energy: -56.231 Base-Backbone interact. energy: 0.053 local terms energy: -127.372834 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.932 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -197.882989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882989 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -69.694 Base-Backbone interact. energy: 0.044 local terms energy: -128.232260 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -808.758890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.758890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.758890 (E_RNA) where: Base-Base interactions energy: -543.675 where: short stacking energy: -239.298 Base-Backbone interact. energy: -1.843 local terms energy: -263.240871 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -742.145318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.145318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.145318 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -228.183 Base-Backbone interact. energy: -0.031 local terms energy: -249.541287 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -724.366039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.366039 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -205.157 Base-Backbone interact. energy: 0.292 local terms energy: -244.808200 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -69.947 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -692.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.208577 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.877 local terms energy: -240.064963 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -70.775 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -579.263159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263159 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -175.863 Base-Backbone interact. energy: -1.438 local terms energy: -197.043842 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -509.432133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.432133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432133 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -134.420 Base-Backbone interact. energy: -1.297 local terms energy: -173.470768 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -28.534 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -363.276247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.276247 (E_RNA) where: Base-Base interactions energy: -216.672 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.390 local terms energy: -146.214443 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -14.324 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -226.954905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.954905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.954905 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -77.556 Base-Backbone interact. energy: 3.792 local terms energy: -149.510976 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -214.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.531181 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -62.909 Base-Backbone interact. energy: -1.482 local terms energy: -144.757928 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -193.323112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.323112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323112 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -44.512 Base-Backbone interact. energy: -1.001 local terms energy: -119.790916 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: 13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -817.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.636164 (E_RNA) where: Base-Base interactions energy: -557.385 where: short stacking energy: -247.550 Base-Backbone interact. energy: -0.610 local terms energy: -259.640531 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -731.943237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.943237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.943237 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -217.931 Base-Backbone interact. energy: -0.003 local terms energy: -253.490100 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -708.406640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.406640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.406640 (E_RNA) where: Base-Base interactions energy: -476.760 where: short stacking energy: -220.507 Base-Backbone interact. energy: -0.245 local terms energy: -231.401453 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -69.047 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -715.920700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.920700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.920700 (E_RNA) where: Base-Base interactions energy: -472.415 where: short stacking energy: -203.420 Base-Backbone interact. energy: 0.806 local terms energy: -244.311226 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.507652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507652 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -174.506 Base-Backbone interact. energy: -1.530 local terms energy: -186.697051 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -44.382 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -502.699966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699966 (E_RNA) where: Base-Base interactions energy: -319.424 where: short stacking energy: -144.420 Base-Backbone interact. energy: -1.067 local terms energy: -182.208677 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -357.119898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.119898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119898 (E_RNA) where: Base-Base interactions energy: -188.055 where: short stacking energy: -105.779 Base-Backbone interact. energy: 0.026 local terms energy: -169.090801 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -204.080795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.080795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080795 (E_RNA) where: Base-Base interactions energy: -79.669 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.763 local terms energy: -123.649289 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.011 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -240.470205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.470205 (E_RNA) where: Base-Base interactions energy: -98.546 where: short stacking energy: -70.671 Base-Backbone interact. energy: -1.289 local terms energy: -140.635138 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -190.091990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091990 (E_RNA) where: Base-Base interactions energy: -69.446 where: short stacking energy: -49.830 Base-Backbone interact. energy: 0.948 local terms energy: -121.594095 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 5.425 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -805.930543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.930543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.930543 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -234.505 Base-Backbone interact. energy: -0.216 local terms energy: -263.309553 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -79.535 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -733.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.148224 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.048 local terms energy: -246.116074 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -710.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.930589 (E_RNA) where: Base-Base interactions energy: -460.184 where: short stacking energy: -213.779 Base-Backbone interact. energy: -1.163 local terms energy: -249.582963 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -81.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -693.637648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.637648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637648 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -206.327 Base-Backbone interact. energy: -0.173 local terms energy: -221.569759 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -596.977812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977812 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -178.443 Base-Backbone interact. energy: 1.385 local terms energy: -221.550740 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -501.788732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788732 (E_RNA) where: Base-Base interactions energy: -327.268 where: short stacking energy: -133.569 Base-Backbone interact. energy: 0.072 local terms energy: -174.593230 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -30.282 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: 211 Temperature: 1.200000 Total energy: -362.750143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750143 (E_RNA) where: Base-Base interactions energy: -209.088 where: short stacking energy: -108.493 Base-Backbone interact. energy: 0.430 local terms energy: -154.092225 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -237.066185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.066185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.066185 (E_RNA) where: Base-Base interactions energy: -76.616 where: short stacking energy: -69.841 Base-Backbone interact. energy: 1.492 local terms energy: -161.942453 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -217.441911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.441911 (E_RNA) where: Base-Base interactions energy: -86.296 where: short stacking energy: -63.461 Base-Backbone interact. energy: 2.694 local terms energy: -133.839516 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -21.321 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -197.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891756 (E_RNA) where: Base-Base interactions energy: -63.207 where: short stacking energy: -52.888 Base-Backbone interact. energy: 0.088 local terms energy: -134.772901 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -797.475925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.475925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.475925 (E_RNA) where: Base-Base interactions energy: -542.542 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.244 local terms energy: -254.690496 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -733.418933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.418933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.418933 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -212.530 Base-Backbone interact. energy: -1.873 local terms energy: -243.242097 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -70.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -705.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.696183 (E_RNA) where: Base-Base interactions energy: -472.747 where: short stacking energy: -204.314 Base-Backbone interact. energy: 0.205 local terms energy: -233.154186 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -63.186 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -681.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.615670 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -220.128 Base-Backbone interact. energy: -0.423 local terms energy: -244.072268 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -523.012074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012074 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -158.974 Base-Backbone interact. energy: -1.289 local terms energy: -181.386464 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -557.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610858 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.763 local terms energy: -177.278063 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -369.644551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644551 (E_RNA) where: Base-Base interactions energy: -202.763 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.813 local terms energy: -166.067651 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -225.432945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.432945 (E_RNA) where: Base-Base interactions energy: -80.988 where: short stacking energy: -71.250 Base-Backbone interact. energy: 0.043 local terms energy: -144.487369 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -22.375 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -197.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.894636 (E_RNA) where: Base-Base interactions energy: -79.521 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.876 local terms energy: -117.497390 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: 5.451 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -179.240725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.240725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240725 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -43.107 Base-Backbone interact. energy: -1.375 local terms energy: -124.544867 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: 15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -807.444311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.444311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.444311 (E_RNA) where: Base-Base interactions energy: -549.077 where: short stacking energy: -232.790 Base-Backbone interact. energy: -1.013 local terms energy: -257.354449 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -738.935504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.935504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.935504 (E_RNA) where: Base-Base interactions energy: -486.668 where: short stacking energy: -224.068 Base-Backbone interact. energy: -0.281 local terms energy: -251.986147 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -77.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -711.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.469864 (E_RNA) where: Base-Base interactions energy: -468.524 where: short stacking energy: -204.183 Base-Backbone interact. energy: -0.721 local terms energy: -242.224932 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -66.077 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -695.392647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.392647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.392647 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -220.818 Base-Backbone interact. energy: 1.306 local terms energy: -232.640732 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -529.881251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881251 (E_RNA) where: Base-Base interactions energy: -335.464 where: short stacking energy: -153.212 Base-Backbone interact. energy: 0.902 local terms energy: -195.319289 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -28.238 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -581.535685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535685 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.370 local terms energy: -199.590633 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -366.836526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836526 (E_RNA) where: Base-Base interactions energy: -195.408 where: short stacking energy: -103.680 Base-Backbone interact. energy: -1.219 local terms energy: -170.209926 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -16.566 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -232.846270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.846270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.846270 (E_RNA) where: Base-Base interactions energy: -86.346 where: short stacking energy: -72.233 Base-Backbone interact. energy: -2.312 local terms energy: -144.188238 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -204.733113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733113 (E_RNA) where: Base-Base interactions energy: -79.383 where: short stacking energy: -56.392 Base-Backbone interact. energy: 2.574 local terms energy: -127.924218 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: 10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -184.184545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.184545 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -40.673 Base-Backbone interact. energy: 1.134 local terms energy: -140.852269 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -814.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.037702 (E_RNA) where: Base-Base interactions energy: -550.978 where: short stacking energy: -237.205 Base-Backbone interact. energy: -0.750 local terms energy: -262.309467 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -732.896776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.896776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.896776 (E_RNA) where: Base-Base interactions energy: -504.464 where: short stacking energy: -228.380 Base-Backbone interact. energy: -0.015 local terms energy: -228.417903 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -72.979 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: 214 Temperature: 1.000000 Total energy: -726.167308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.167308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.167308 (E_RNA) where: Base-Base interactions energy: -493.439 where: short stacking energy: -205.765 Base-Backbone interact. energy: -0.568 local terms energy: -232.160926 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -66.297 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -678.684485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.684485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.684485 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.150 local terms energy: -226.419122 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -66.298 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -625.572284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.572284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.572284 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -192.535 Base-Backbone interact. energy: 0.734 local terms energy: -219.642302 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -496.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.406070 (E_RNA) where: Base-Base interactions energy: -311.498 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.762 local terms energy: -184.145284 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -364.985782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985782 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -117.404 Base-Backbone interact. energy: -1.404 local terms energy: -152.675530 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -19.903 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -278.405304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.405304 (E_RNA) where: Base-Base interactions energy: -134.523 where: short stacking energy: -89.982 Base-Backbone interact. energy: 0.443 local terms energy: -144.325219 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -207.145129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145129 (E_RNA) where: Base-Base interactions energy: -80.760 where: short stacking energy: -67.300 Base-Backbone interact. energy: -1.363 local terms energy: -125.022206 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -16.672 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -207.653965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.653965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.653965 (E_RNA) where: Base-Base interactions energy: -66.179 where: short stacking energy: -55.899 Base-Backbone interact. energy: -1.444 local terms energy: -140.031343 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -16.317 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -804.900318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.900318 (E_RNA) where: Base-Base interactions energy: -554.078 where: short stacking energy: -229.629 Base-Backbone interact. energy: -0.811 local terms energy: -250.011034 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -75.851 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -726.690622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.690622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.690622 (E_RNA) where: Base-Base interactions energy: -492.873 where: short stacking energy: -235.801 Base-Backbone interact. energy: -0.563 local terms energy: -233.255284 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -73.517 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -722.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.006956 (E_RNA) where: Base-Base interactions energy: -487.992 where: short stacking energy: -215.653 Base-Backbone interact. energy: -0.308 local terms energy: -233.706387 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -66.862 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -663.690840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.690840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.690840 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -199.192 Base-Backbone interact. energy: -0.096 local terms energy: -232.914856 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -622.008342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.008342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.008342 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -202.522 Base-Backbone interact. energy: -0.875 local terms energy: -207.962137 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -63.315 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -519.879039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.879039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879039 (E_RNA) where: Base-Base interactions energy: -331.445 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.442 local terms energy: -187.991105 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -376.984723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.984723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.984723 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -109.113 Base-Backbone interact. energy: 1.707 local terms energy: -152.282378 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -17.552 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -306.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050782 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.816 local terms energy: -147.254693 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -215.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146277 (E_RNA) where: Base-Base interactions energy: -76.161 where: short stacking energy: -57.605 Base-Backbone interact. energy: -1.407 local terms energy: -137.578040 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: 6.768 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -195.565285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.565285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.565285 (E_RNA) where: Base-Base interactions energy: -67.542 where: short stacking energy: -54.686 Base-Backbone interact. energy: 0.084 local terms energy: -128.107501 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.299 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -810.369139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.369139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.369139 (E_RNA) where: Base-Base interactions energy: -564.786 where: short stacking energy: -237.823 Base-Backbone interact. energy: -0.347 local terms energy: -245.236304 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -737.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.593811 (E_RNA) where: Base-Base interactions energy: -492.789 where: short stacking energy: -223.502 Base-Backbone interact. energy: -0.647 local terms energy: -244.158027 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -722.250175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.250175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.250175 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -220.198 Base-Backbone interact. energy: -0.336 local terms energy: -241.196077 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -673.515360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.515360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.515360 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -205.668 Base-Backbone interact. energy: -1.172 local terms energy: -228.193579 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -67.660 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -585.963006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963006 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.814 local terms energy: -213.274568 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -534.533544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533544 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -141.968 Base-Backbone interact. energy: -1.327 local terms energy: -184.853635 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -392.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.109962 (E_RNA) where: Base-Base interactions energy: -219.597 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.488 local terms energy: -172.024418 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -328.501664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501664 (E_RNA) where: Base-Base interactions energy: -208.433 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.286 local terms energy: -119.783287 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -212.103082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.103082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103082 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -70.746 Base-Backbone interact. energy: -1.297 local terms energy: -123.041268 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: 5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -183.756427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.756427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.756427 (E_RNA) where: Base-Base interactions energy: -72.547 where: short stacking energy: -63.148 Base-Backbone interact. energy: -1.151 local terms energy: -110.058585 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -18.032 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -806.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.970537 (E_RNA) where: Base-Base interactions energy: -552.135 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.931 local terms energy: -253.905064 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -737.670411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.670411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.670411 (E_RNA) where: Base-Base interactions energy: -492.276 where: short stacking energy: -220.484 Base-Backbone interact. energy: 0.106 local terms energy: -245.501379 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -76.989 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -718.679558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.679558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.679558 (E_RNA) where: Base-Base interactions energy: -475.672 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.375 local terms energy: -242.632400 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -668.131167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.131167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.131167 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -198.445 Base-Backbone interact. energy: -0.482 local terms energy: -225.934010 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -606.075065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075065 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -184.515 Base-Backbone interact. energy: -1.015 local terms energy: -207.005270 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -59.940 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: 217 Temperature: 1.150000 Total energy: -520.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848096 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -142.565 Base-Backbone interact. energy: 0.653 local terms energy: -183.829762 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -404.259310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.259310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.259310 (E_RNA) where: Base-Base interactions energy: -227.315 where: short stacking energy: -106.976 Base-Backbone interact. energy: 0.770 local terms energy: -177.713958 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -308.959256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959256 (E_RNA) where: Base-Base interactions energy: -170.646 where: short stacking energy: -81.778 Base-Backbone interact. energy: 0.579 local terms energy: -138.891966 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -208.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.290900 (E_RNA) where: Base-Base interactions energy: -71.521 where: short stacking energy: -69.426 Base-Backbone interact. energy: -3.079 local terms energy: -133.690846 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -25.057 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -193.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.065302 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.500 local terms energy: -130.144188 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -804.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.172464 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -236.436 Base-Backbone interact. energy: -1.604 local terms energy: -271.202644 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -740.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.275248 (E_RNA) where: Base-Base interactions energy: -489.685 where: short stacking energy: -225.059 Base-Backbone interact. energy: -0.453 local terms energy: -250.136992 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -701.624334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.624334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.624334 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -212.641 Base-Backbone interact. energy: 0.040 local terms energy: -224.076066 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -68.458 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -697.453760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.453760 (E_RNA) where: Base-Base interactions energy: -453.005 where: short stacking energy: -197.406 Base-Backbone interact. energy: 0.796 local terms energy: -245.244263 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -67.854 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: 218 Temperature: 1.100000 Total energy: -627.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.662082 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -204.418 Base-Backbone interact. energy: 0.998 local terms energy: -202.061933 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -515.431286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.431286 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.984 local terms energy: -179.688619 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -407.760894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.760894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760894 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -100.780 Base-Backbone interact. energy: -2.419 local terms energy: -162.037322 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -252.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.039133 (E_RNA) where: Base-Base interactions energy: -108.169 where: short stacking energy: -68.555 Base-Backbone interact. energy: -0.754 local terms energy: -143.116766 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.579 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -218.998620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.998620 (E_RNA) where: Base-Base interactions energy: -82.757 where: short stacking energy: -78.071 Base-Backbone interact. energy: -2.033 local terms energy: -134.209152 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -198.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.281343 (E_RNA) where: Base-Base interactions energy: -78.755 where: short stacking energy: -59.260 Base-Backbone interact. energy: -1.320 local terms energy: -118.206602 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: 11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -809.249505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.249505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.249505 (E_RNA) where: Base-Base interactions energy: -550.763 where: short stacking energy: -230.876 Base-Backbone interact. energy: -0.596 local terms energy: -257.890296 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -78.384 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -743.085041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.085041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.085041 (E_RNA) where: Base-Base interactions energy: -484.514 where: short stacking energy: -229.503 Base-Backbone interact. energy: -1.010 local terms energy: -257.561414 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -71.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -694.607495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.607495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.607495 (E_RNA) where: Base-Base interactions energy: -453.177 where: short stacking energy: -211.940 Base-Backbone interact. energy: -1.027 local terms energy: -240.403888 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -657.880840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.880840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.880840 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.641 local terms energy: -227.367481 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -687.163911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.163911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.163911 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -211.191 Base-Backbone interact. energy: -2.448 local terms energy: -236.743144 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -62.844 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.796295 (E_RNA) where: Base-Base interactions energy: -329.421 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.841 local terms energy: -187.216398 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -392.220703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.220703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.220703 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -118.475 Base-Backbone interact. energy: 1.243 local terms energy: -177.584733 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -27.785 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -218.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.149629 (E_RNA) where: Base-Base interactions energy: -68.845 where: short stacking energy: -68.845 Base-Backbone interact. energy: -0.152 local terms energy: -149.152535 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -241.324584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.324584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324584 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -61.324 Base-Backbone interact. energy: -1.534 local terms energy: -153.802776 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -8.838 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -206.859999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.859999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.859999 (E_RNA) where: Base-Base interactions energy: -86.450 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.120 local terms energy: -120.289432 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.648 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -807.433174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.433174 (E_RNA) where: Base-Base interactions energy: -552.695 where: short stacking energy: -244.195 Base-Backbone interact. energy: -0.722 local terms energy: -254.015718 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -80.068 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -729.186589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.186589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.186589 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -222.724 Base-Backbone interact. energy: -0.348 local terms energy: -247.866194 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -665.448601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.448601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.448601 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -201.910 Base-Backbone interact. energy: -0.471 local terms energy: -217.297367 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -55.073 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: 220 Temperature: 1.050000 Total energy: -675.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.936520 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -214.984 Base-Backbone interact. energy: 2.089 local terms energy: -241.828707 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -78.777 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -706.077233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.077233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.077233 (E_RNA) where: Base-Base interactions energy: -474.250 where: short stacking energy: -205.622 Base-Backbone interact. energy: -0.954 local terms energy: -230.872339 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -495.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927470 (E_RNA) where: Base-Base interactions energy: -314.133 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.630 local terms energy: -181.164676 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -391.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.934578 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -117.214 Base-Backbone interact. energy: 0.096 local terms energy: -178.515267 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -237.810461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.810461 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.856 local terms energy: -158.661109 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -6.053 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -242.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.375201 (E_RNA) where: Base-Base interactions energy: -101.358 where: short stacking energy: -68.368 Base-Backbone interact. energy: -1.474 local terms energy: -139.542957 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -200.933730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933730 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -55.136 Base-Backbone interact. energy: 5.342 local terms energy: -138.926091 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -18.884 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -809.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.582785 (E_RNA) where: Base-Base interactions energy: -551.455 where: short stacking energy: -235.626 Base-Backbone interact. energy: -0.563 local terms energy: -257.564748 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -79.541 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -736.081984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.081984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.081984 (E_RNA) where: Base-Base interactions energy: -494.535 where: short stacking energy: -205.137 Base-Backbone interact. energy: -0.918 local terms energy: -240.629207 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -662.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.518418 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -209.109 Base-Backbone interact. energy: 1.856 local terms energy: -220.393616 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -58.761 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -710.438027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.438027 (E_RNA) where: Base-Base interactions energy: -473.040 where: short stacking energy: -212.809 Base-Backbone interact. energy: -1.585 local terms energy: -235.813261 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -664.806904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.806904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.806904 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -210.876 Base-Backbone interact. energy: -0.159 local terms energy: -216.405349 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -517.354750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354750 (E_RNA) where: Base-Base interactions energy: -316.077 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.832 local terms energy: -200.445821 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -403.749292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.749292 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.621 local terms energy: -165.407699 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -209.927629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.927629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.927629 (E_RNA) where: Base-Base interactions energy: -86.219 where: short stacking energy: -74.368 Base-Backbone interact. energy: 0.591 local terms energy: -124.299417 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -20.007 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -205.477368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.477368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.477368 (E_RNA) where: Base-Base interactions energy: -60.691 where: short stacking energy: -55.664 Base-Backbone interact. energy: 0.213 local terms energy: -144.999482 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -193.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.055872 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -47.474 Base-Backbone interact. energy: -1.331 local terms energy: -129.669276 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 7.426 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: 222 Temperature: 0.900000 Total energy: -803.682608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.682608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.682608 (E_RNA) where: Base-Base interactions energy: -549.320 where: short stacking energy: -241.196 Base-Backbone interact. energy: -0.342 local terms energy: -254.020103 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -82.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -747.812548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.812548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.812548 (E_RNA) where: Base-Base interactions energy: -481.387 where: short stacking energy: -218.158 Base-Backbone interact. energy: -0.783 local terms energy: -265.642021 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -719.637117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.637117 (E_RNA) where: Base-Base interactions energy: -478.595 where: short stacking energy: -208.390 Base-Backbone interact. energy: -1.022 local terms energy: -240.019966 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -68.106 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -654.203435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.203435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.203435 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -207.996 Base-Backbone interact. energy: 0.402 local terms energy: -227.276486 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -659.200300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.200300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.200300 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -207.544 Base-Backbone interact. energy: -0.041 local terms energy: -210.589360 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -67.145 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572015 (E_RNA) where: Base-Base interactions energy: -349.461 where: short stacking energy: -159.154 Base-Backbone interact. energy: -1.008 local terms energy: -190.103369 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -406.103312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.103312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.103312 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -132.611 Base-Backbone interact. energy: -1.469 local terms energy: -162.340737 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -254.699607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.699607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.699607 (E_RNA) where: Base-Base interactions energy: -119.042 where: short stacking energy: -74.940 Base-Backbone interact. energy: -1.845 local terms energy: -133.813226 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.198 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -226.687479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.687479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.687479 (E_RNA) where: Base-Base interactions energy: -105.263 where: short stacking energy: -61.858 Base-Backbone interact. energy: -1.756 local terms energy: -119.668421 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: 7.357 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -190.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.106567 (E_RNA) where: Base-Base interactions energy: -67.366 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.746 local terms energy: -121.994421 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -13.215 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -810.169642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.169642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.169642 (E_RNA) where: Base-Base interactions energy: -538.602 where: short stacking energy: -224.106 Base-Backbone interact. energy: -0.108 local terms energy: -271.460328 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -735.114474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.114474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.114474 (E_RNA) where: Base-Base interactions energy: -477.987 where: short stacking energy: -214.526 Base-Backbone interact. energy: -1.577 local terms energy: -255.551278 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -723.638189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.638189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.638189 (E_RNA) where: Base-Base interactions energy: -482.474 where: short stacking energy: -212.276 Base-Backbone interact. energy: -0.626 local terms energy: -240.538881 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -680.859424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.859424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.859424 (E_RNA) where: Base-Base interactions energy: -457.528 where: short stacking energy: -204.823 Base-Backbone interact. energy: -0.880 local terms energy: -222.451060 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -577.833103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833103 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -180.413 Base-Backbone interact. energy: 2.295 local terms energy: -213.821873 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -524.026873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026873 (E_RNA) where: Base-Base interactions energy: -327.558 where: short stacking energy: -151.159 Base-Backbone interact. energy: -1.368 local terms energy: -195.101185 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -381.080191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.080191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.080191 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -113.085 Base-Backbone interact. energy: -2.813 local terms energy: -170.435434 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -17.068 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -228.667789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.667789 (E_RNA) where: Base-Base interactions energy: -78.517 where: short stacking energy: -63.599 Base-Backbone interact. energy: -0.703 local terms energy: -149.447736 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -213.771448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771448 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -57.063 Base-Backbone interact. energy: 2.563 local terms energy: -141.293404 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: 3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -179.221961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.221961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.221961 (E_RNA) where: Base-Base interactions energy: -59.949 where: short stacking energy: -60.270 Base-Backbone interact. energy: 0.859 local terms energy: -120.132095 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -9.701 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -795.534879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.534879 (E_RNA) where: Base-Base interactions energy: -531.243 where: short stacking energy: -230.081 Base-Backbone interact. energy: -1.100 local terms energy: -263.192500 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -73.100 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -749.304540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304540 (E_RNA) where: Base-Base interactions energy: -498.791 where: short stacking energy: -222.582 Base-Backbone interact. energy: 1.078 local terms energy: -251.591360 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -714.791256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.791256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.791256 (E_RNA) where: Base-Base interactions energy: -465.935 where: short stacking energy: -218.426 Base-Backbone interact. energy: -0.765 local terms energy: -248.091865 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -696.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.953736 (E_RNA) where: Base-Base interactions energy: -466.243 where: short stacking energy: -204.380 Base-Backbone interact. energy: -0.312 local terms energy: -230.398194 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -72.775 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -544.916614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916614 (E_RNA) where: Base-Base interactions energy: -353.706 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.432 local terms energy: -190.778191 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -506.557530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.557530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557530 (E_RNA) where: Base-Base interactions energy: -313.623 where: short stacking energy: -141.023 Base-Backbone interact. energy: -1.200 local terms energy: -191.734065 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.282 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: 224 Temperature: 1.200000 Total energy: -394.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293498 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -111.126 Base-Backbone interact. energy: -1.378 local terms energy: -169.101751 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -268.093177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.093177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.093177 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -72.555 Base-Backbone interact. energy: -2.601 local terms energy: -143.408018 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: 8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -206.724877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.724877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.724877 (E_RNA) where: Base-Base interactions energy: -66.633 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.663 local terms energy: -139.428991 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -212.430152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.430152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.430152 (E_RNA) where: Base-Base interactions energy: -88.737 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.697 local terms energy: -122.996785 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -812.910928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.910928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.910928 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -225.823 Base-Backbone interact. energy: -4.137 local terms energy: -268.670110 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -80.858 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -730.284922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.284922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.284922 (E_RNA) where: Base-Base interactions energy: -486.879 where: short stacking energy: -209.915 Base-Backbone interact. energy: -0.189 local terms energy: -243.216568 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -712.108889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.108889 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -214.038 Base-Backbone interact. energy: 0.416 local terms energy: -224.869879 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -683.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.076353 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -209.549 Base-Backbone interact. energy: -0.039 local terms energy: -225.688115 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -66.556 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: 225 Temperature: 1.100000 Total energy: -595.008927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008927 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -179.581 Base-Backbone interact. energy: -0.067 local terms energy: -201.746717 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -496.435130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.435130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435130 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -134.770 Base-Backbone interact. energy: 0.886 local terms energy: -178.962969 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -34.241 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -375.300570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300570 (E_RNA) where: Base-Base interactions energy: -201.073 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.540 local terms energy: -174.767646 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -294.141895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.141895 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -99.020 Base-Backbone interact. energy: 0.171 local terms energy: -129.251387 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -233.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.740610 (E_RNA) where: Base-Base interactions energy: -117.248 where: short stacking energy: -75.489 Base-Backbone interact. energy: 3.338 local terms energy: -119.831147 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -14.128 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -183.822740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.822740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.822740 (E_RNA) where: Base-Base interactions energy: -53.847 where: short stacking energy: -41.646 Base-Backbone interact. energy: -1.829 local terms energy: -128.146037 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: 9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -810.381461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.381461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.381461 (E_RNA) where: Base-Base interactions energy: -547.077 where: short stacking energy: -230.431 Base-Backbone interact. energy: -1.711 local terms energy: -261.593335 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -733.328784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.328784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.328784 (E_RNA) where: Base-Base interactions energy: -480.087 where: short stacking energy: -209.344 Base-Backbone interact. energy: -0.884 local terms energy: -252.358165 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -725.945977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.945977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.945977 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -205.052 Base-Backbone interact. energy: -0.433 local terms energy: -234.328045 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -70.512 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -711.716727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.716727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.716727 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -218.603 Base-Backbone interact. energy: -1.304 local terms energy: -240.915357 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -71.587 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -580.807202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807202 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -169.376 Base-Backbone interact. energy: 1.260 local terms energy: -195.711745 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -524.118751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118751 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.448 local terms energy: -203.361652 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -388.582024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.582024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.582024 (E_RNA) where: Base-Base interactions energy: -230.842 where: short stacking energy: -113.914 Base-Backbone interact. energy: -2.455 local terms energy: -155.284149 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -20.857 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -282.190026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.190026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.190026 (E_RNA) where: Base-Base interactions energy: -153.816 where: short stacking energy: -86.150 Base-Backbone interact. energy: 1.004 local terms energy: -129.378065 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -213.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.043312 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.399 local terms energy: -135.992795 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.749 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -186.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640006 (E_RNA) where: Base-Base interactions energy: -76.116 where: short stacking energy: -55.116 Base-Backbone interact. energy: -0.469 local terms energy: -110.055511 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -12.985 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -802.154944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.154944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.154944 (E_RNA) where: Base-Base interactions energy: -546.288 where: short stacking energy: -242.909 Base-Backbone interact. energy: -0.654 local terms energy: -255.212748 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -80.154 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -737.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.367903 (E_RNA) where: Base-Base interactions energy: -494.509 where: short stacking energy: -206.680 Base-Backbone interact. energy: 0.415 local terms energy: -243.273837 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -733.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.057994 (E_RNA) where: Base-Base interactions energy: -502.521 where: short stacking energy: -216.426 Base-Backbone interact. energy: -0.088 local terms energy: -230.449012 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -74.055 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -681.319344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.319344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.319344 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -191.731 Base-Backbone interact. energy: 0.207 local terms energy: -247.428338 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -589.963727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963727 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -178.535 Base-Backbone interact. energy: -0.448 local terms energy: -202.785503 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.688989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.688989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.688989 (E_RNA) where: Base-Base interactions energy: -332.345 where: short stacking energy: -153.065 Base-Backbone interact. energy: 0.287 local terms energy: -195.631545 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -385.926247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.926247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.926247 (E_RNA) where: Base-Base interactions energy: -235.583 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.942 local terms energy: -149.401680 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -293.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944236 (E_RNA) where: Base-Base interactions energy: -139.580 where: short stacking energy: -67.269 Base-Backbone interact. energy: -1.800 local terms energy: -152.564331 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -11.836 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -213.094926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094926 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -63.312 Base-Backbone interact. energy: -1.190 local terms energy: -134.116784 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.405 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -208.416621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.416621 (E_RNA) where: Base-Base interactions energy: -77.306 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.189 local terms energy: -130.921318 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -15.259 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -811.096927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.096927 (E_RNA) where: Base-Base interactions energy: -554.124 where: short stacking energy: -240.147 Base-Backbone interact. energy: -0.686 local terms energy: -256.287794 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -730.272726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.272726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.272726 (E_RNA) where: Base-Base interactions energy: -479.806 where: short stacking energy: -208.979 Base-Backbone interact. energy: -1.375 local terms energy: -249.091365 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -70.949 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -705.646257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.646257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.646257 (E_RNA) where: Base-Base interactions energy: -466.483 where: short stacking energy: -214.624 Base-Backbone interact. energy: 0.893 local terms energy: -240.055972 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -64.085 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -686.287537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.287537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.287537 (E_RNA) where: Base-Base interactions energy: -447.785 where: short stacking energy: -213.551 Base-Backbone interact. energy: -1.648 local terms energy: -236.854263 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -574.996269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996269 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.159 local terms energy: -211.542145 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.126 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -528.132053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.132053 (E_RNA) where: Base-Base interactions energy: -326.797 where: short stacking energy: -147.263 Base-Backbone interact. energy: 0.037 local terms energy: -201.371580 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -239.584910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.584910 (E_RNA) where: Base-Base interactions energy: -106.543 where: short stacking energy: -69.956 Base-Backbone interact. energy: 0.270 local terms energy: -133.312158 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: 9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -357.261416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.261416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.261416 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.797 local terms energy: -163.329378 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -215.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.105198 (E_RNA) where: Base-Base interactions energy: -81.215 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.609 local terms energy: -133.281857 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -184.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.572892 (E_RNA) where: Base-Base interactions energy: -74.054 where: short stacking energy: -68.176 Base-Backbone interact. energy: 5.021 local terms energy: -115.539226 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -809.402434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.402434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.402434 (E_RNA) where: Base-Base interactions energy: -546.281 where: short stacking energy: -236.312 Base-Backbone interact. energy: -1.416 local terms energy: -261.705274 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -739.474208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.474208 (E_RNA) where: Base-Base interactions energy: -499.694 where: short stacking energy: -213.600 Base-Backbone interact. energy: 1.084 local terms energy: -240.863525 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -68.737 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -703.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.689422 (E_RNA) where: Base-Base interactions energy: -458.291 where: short stacking energy: -211.969 Base-Backbone interact. energy: -0.443 local terms energy: -244.955603 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -685.261070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.261070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261070 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -206.129 Base-Backbone interact. energy: -2.173 local terms energy: -233.067149 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -562.228848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228848 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.350 local terms energy: -204.773497 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -507.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541808 (E_RNA) where: Base-Base interactions energy: -322.482 where: short stacking energy: -145.335 Base-Backbone interact. energy: -1.911 local terms energy: -183.147875 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -295.208772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.208772 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -89.909 Base-Backbone interact. energy: -1.732 local terms energy: -174.853025 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -353.524895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.524895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.524895 (E_RNA) where: Base-Base interactions energy: -205.001 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.241 local terms energy: -148.282317 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -13.542 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: 229 Temperature: 1.300000 Total energy: -213.879132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879132 (E_RNA) where: Base-Base interactions energy: -76.042 where: short stacking energy: -65.222 Base-Backbone interact. energy: 0.619 local terms energy: -138.455282 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: 6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -207.784929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.784929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.784929 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -59.027 Base-Backbone interact. energy: 3.881 local terms energy: -134.699756 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -14.061 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -801.043718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.043718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.043718 (E_RNA) where: Base-Base interactions energy: -546.888 where: short stacking energy: -229.184 Base-Backbone interact. energy: -0.524 local terms energy: -253.632028 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -75.835 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: 230 Temperature: 0.950000 Total energy: -731.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.721470 (E_RNA) where: Base-Base interactions energy: -490.273 where: short stacking energy: -211.967 Base-Backbone interact. energy: 0.119 local terms energy: -241.567592 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -710.713922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.713922 (E_RNA) where: Base-Base interactions energy: -471.001 where: short stacking energy: -219.342 Base-Backbone interact. energy: -0.175 local terms energy: -239.537494 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -697.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.458277 (E_RNA) where: Base-Base interactions energy: -458.423 where: short stacking energy: -212.809 Base-Backbone interact. energy: -1.082 local terms energy: -237.953393 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -70.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -569.553977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553977 (E_RNA) where: Base-Base interactions energy: -354.332 where: short stacking energy: -167.933 Base-Backbone interact. energy: -1.707 local terms energy: -213.515005 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -55.533 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -505.718258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.718258 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -149.601 Base-Backbone interact. energy: 4.675 local terms energy: -176.430557 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.604 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -369.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994651 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -108.034 Base-Backbone interact. energy: 2.921 local terms energy: -164.011425 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -277.986558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.986558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.986558 (E_RNA) where: Base-Base interactions energy: -127.405 where: short stacking energy: -78.396 Base-Backbone interact. energy: 2.364 local terms energy: -152.945150 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -214.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852481 (E_RNA) where: Base-Base interactions energy: -71.337 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.635 local terms energy: -142.880284 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: 7.772 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -189.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.192926 (E_RNA) where: Base-Base interactions energy: -67.469 where: short stacking energy: -56.702 Base-Backbone interact. energy: -2.188 local terms energy: -119.535562 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: 10.791 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -802.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.319259 (E_RNA) where: Base-Base interactions energy: -553.114 where: short stacking energy: -231.233 Base-Backbone interact. energy: -0.042 local terms energy: -249.163306 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -81.982 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -713.701692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.701692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.701692 (E_RNA) where: Base-Base interactions energy: -464.482 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.447 local terms energy: -248.773056 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -70.931 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -697.487461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.487461 (E_RNA) where: Base-Base interactions energy: -473.219 where: short stacking energy: -198.088 Base-Backbone interact. energy: 0.448 local terms energy: -224.716391 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -63.145 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -690.117506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.117506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.117506 (E_RNA) where: Base-Base interactions energy: -453.073 where: short stacking energy: -204.290 Base-Backbone interact. energy: -1.187 local terms energy: -235.857796 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.229293 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.894 local terms energy: -208.693883 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -498.503624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.503624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503624 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -137.250 Base-Backbone interact. energy: -1.420 local terms energy: -166.643264 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -382.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866853 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -103.967 Base-Backbone interact. energy: 2.062 local terms energy: -161.758822 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -25.837 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -265.912269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.912269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.912269 (E_RNA) where: Base-Base interactions energy: -127.420 where: short stacking energy: -69.232 Base-Backbone interact. energy: -1.247 local terms energy: -137.245711 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -22.174 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -221.929796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929796 (E_RNA) where: Base-Base interactions energy: -94.705 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.429 local terms energy: -126.794946 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -184.260903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.260903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.260903 (E_RNA) where: Base-Base interactions energy: -55.627 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.011 local terms energy: -128.622475 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -804.580531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.580531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.580531 (E_RNA) where: Base-Base interactions energy: -552.594 where: short stacking energy: -227.332 Base-Backbone interact. energy: -0.665 local terms energy: -251.321341 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -75.133 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -723.882415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.882415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.882415 (E_RNA) where: Base-Base interactions energy: -481.363 where: short stacking energy: -222.333 Base-Backbone interact. energy: -1.123 local terms energy: -241.396610 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -70.513 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -702.243576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.243576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.243576 (E_RNA) where: Base-Base interactions energy: -461.950 where: short stacking energy: -219.274 Base-Backbone interact. energy: 0.902 local terms energy: -241.195583 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -689.114662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.114662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.114662 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -193.345 Base-Backbone interact. energy: -2.749 local terms energy: -218.466741 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -606.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.394078 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.218 local terms energy: -210.524440 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -521.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399085 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.279 local terms energy: -176.470266 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -378.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277817 (E_RNA) where: Base-Base interactions energy: -219.530 where: short stacking energy: -115.217 Base-Backbone interact. energy: 4.084 local terms energy: -162.832645 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -249.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.891816 (E_RNA) where: Base-Base interactions energy: -109.576 where: short stacking energy: -82.714 Base-Backbone interact. energy: -1.775 local terms energy: -138.540901 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -268.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731492 (E_RNA) where: Base-Base interactions energy: -141.794 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.591 local terms energy: -126.347008 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -188.458680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.458680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.458680 (E_RNA) where: Base-Base interactions energy: -47.541 where: short stacking energy: -45.255 Base-Backbone interact. energy: -1.040 local terms energy: -139.878317 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -26.981 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -804.395274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.395274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.395274 (E_RNA) where: Base-Base interactions energy: -534.273 where: short stacking energy: -230.212 Base-Backbone interact. energy: -0.998 local terms energy: -269.124932 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -748.377955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.377955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.377955 (E_RNA) where: Base-Base interactions energy: -509.883 where: short stacking energy: -217.080 Base-Backbone interact. energy: -0.164 local terms energy: -238.331106 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -68.759 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -704.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.777071 (E_RNA) where: Base-Base interactions energy: -472.743 where: short stacking energy: -215.025 Base-Backbone interact. energy: -0.027 local terms energy: -232.007506 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -706.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.573714 (E_RNA) where: Base-Base interactions energy: -469.458 where: short stacking energy: -208.754 Base-Backbone interact. energy: -0.208 local terms energy: -236.908048 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -71.222 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -620.458341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.458341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.458341 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -196.279 Base-Backbone interact. energy: 0.323 local terms energy: -221.492301 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -409.702127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.702127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.702127 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -101.329 Base-Backbone interact. energy: -0.946 local terms energy: -190.073602 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -18.761 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -489.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249813 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -124.528 Base-Backbone interact. energy: 1.375 local terms energy: -191.453655 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -267.160265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.160265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.160265 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.547 local terms energy: -132.629756 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -211.060069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060069 (E_RNA) where: Base-Base interactions energy: -64.796 where: short stacking energy: -56.404 Base-Backbone interact. energy: 0.788 local terms energy: -147.052582 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -181.128653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.128653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.128653 (E_RNA) where: Base-Base interactions energy: -58.998 where: short stacking energy: -42.590 Base-Backbone interact. energy: 1.200 local terms energy: -123.330661 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.900 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -813.911943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.911943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.911943 (E_RNA) where: Base-Base interactions energy: -555.746 where: short stacking energy: -233.731 Base-Backbone interact. energy: -0.930 local terms energy: -257.235660 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -745.487327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.487327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.487327 (E_RNA) where: Base-Base interactions energy: -505.612 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.491 local terms energy: -239.384554 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -68.070 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: 234 Temperature: 1.000000 Total energy: -729.194785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.194785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.194785 (E_RNA) where: Base-Base interactions energy: -492.172 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.219 local terms energy: -236.804080 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -674.040492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.040492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.040492 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -221.244 Base-Backbone interact. energy: -0.794 local terms energy: -228.488798 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -67.805 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -622.755704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.755704 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -191.518 Base-Backbone interact. energy: -0.264 local terms energy: -204.140713 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -420.987918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.987918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.987918 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.766 local terms energy: -163.017077 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -13.513 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: 234 Temperature: 1.200000 Total energy: -485.889152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889152 (E_RNA) where: Base-Base interactions energy: -283.938 where: short stacking energy: -118.072 Base-Backbone interact. energy: -2.175 local terms energy: -199.776420 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -280.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.751346 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -78.173 Base-Backbone interact. energy: -1.519 local terms energy: -160.627209 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -8.131 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -206.042754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.042754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.042754 (E_RNA) where: Base-Base interactions energy: -60.760 where: short stacking energy: -49.985 Base-Backbone interact. energy: 0.129 local terms energy: -145.411863 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -22.562 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -206.070219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.070219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.070219 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -53.546 Base-Backbone interact. energy: -1.481 local terms energy: -123.949927 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -805.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.908155 (E_RNA) where: Base-Base interactions energy: -543.958 where: short stacking energy: -234.086 Base-Backbone interact. energy: -0.150 local terms energy: -261.800430 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -735.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782695 (E_RNA) where: Base-Base interactions energy: -499.304 where: short stacking energy: -222.411 Base-Backbone interact. energy: -0.306 local terms energy: -236.172950 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -66.459 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -720.649300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.649300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.649300 (E_RNA) where: Base-Base interactions energy: -476.756 where: short stacking energy: -210.063 Base-Backbone interact. energy: -0.388 local terms energy: -243.505628 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -661.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050922 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -195.308 Base-Backbone interact. energy: 0.340 local terms energy: -233.348895 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -630.365913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.365913 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.382 local terms energy: -206.923708 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -538.510546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510546 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -156.545 Base-Backbone interact. energy: 0.251 local terms energy: -208.138458 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -408.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.273892 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -124.166 Base-Backbone interact. energy: 3.065 local terms energy: -173.159693 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -25.788 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -284.040332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.040332 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.127 local terms energy: -140.178190 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -194.047661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.047661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.047661 (E_RNA) where: Base-Base interactions energy: -62.735 where: short stacking energy: -56.031 Base-Backbone interact. energy: -1.447 local terms energy: -129.865650 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -199.822092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.822092 (E_RNA) where: Base-Base interactions energy: -66.769 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.097 local terms energy: -132.956500 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -19.796 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -813.655464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.655464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.655464 (E_RNA) where: Base-Base interactions energy: -551.099 where: short stacking energy: -243.764 Base-Backbone interact. energy: -0.995 local terms energy: -261.561731 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -731.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.351565 (E_RNA) where: Base-Base interactions energy: -502.356 where: short stacking energy: -215.717 Base-Backbone interact. energy: -0.191 local terms energy: -228.804568 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -727.256042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.256042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.256042 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -205.146 Base-Backbone interact. energy: 0.181 local terms energy: -229.951374 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -69.582 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -641.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.840508 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -197.188 Base-Backbone interact. energy: -0.980 local terms energy: -224.299194 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -61.118 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -648.502286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.502286 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -199.006 Base-Backbone interact. energy: 3.233 local terms energy: -220.787155 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -510.321545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.321545 (E_RNA) where: Base-Base interactions energy: -322.159 where: short stacking energy: -139.925 Base-Backbone interact. energy: 1.447 local terms energy: -189.609475 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -372.861495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.861495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861495 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -112.408 Base-Backbone interact. energy: -2.402 local terms energy: -163.577158 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -270.923078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.923078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.923078 (E_RNA) where: Base-Base interactions energy: -132.936 where: short stacking energy: -69.002 Base-Backbone interact. energy: 1.639 local terms energy: -139.626298 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -212.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.891212 (E_RNA) where: Base-Base interactions energy: -83.735 where: short stacking energy: -75.403 Base-Backbone interact. energy: -1.502 local terms energy: -127.653964 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -179.582383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.582383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.582383 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.226 local terms energy: -125.855563 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -22.917 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -811.076532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.076532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.076532 (E_RNA) where: Base-Base interactions energy: -543.920 where: short stacking energy: -228.448 Base-Backbone interact. energy: -0.819 local terms energy: -266.337673 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -82.112 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -756.507491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.507491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.507491 (E_RNA) where: Base-Base interactions energy: -514.723 where: short stacking energy: -219.258 Base-Backbone interact. energy: -0.678 local terms energy: -241.106580 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -73.458 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -699.291350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.291350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.291350 (E_RNA) where: Base-Base interactions energy: -480.619 where: short stacking energy: -203.215 Base-Backbone interact. energy: -0.950 local terms energy: -217.722758 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -653.205966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.205966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.205966 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -194.967 Base-Backbone interact. energy: 0.467 local terms energy: -214.607555 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -63.102 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -603.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977918 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -172.992 Base-Backbone interact. energy: -1.752 local terms energy: -216.833841 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -49.016 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: 237 Temperature: 1.150000 Total energy: -550.562341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562341 (E_RNA) where: Base-Base interactions energy: -353.324 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.310 local terms energy: -196.928406 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -385.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180254 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.523 local terms energy: -156.255127 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -230.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.855953 (E_RNA) where: Base-Base interactions energy: -83.015 where: short stacking energy: -81.135 Base-Backbone interact. energy: 0.451 local terms energy: -148.291585 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -10.222 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -210.311284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.311284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.311284 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -55.489 Base-Backbone interact. energy: 2.504 local terms energy: -152.779418 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -219.820132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.820132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.820132 (E_RNA) where: Base-Base interactions energy: -113.943 where: short stacking energy: -73.571 Base-Backbone interact. energy: -2.354 local terms energy: -103.522215 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: 8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -808.094752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.094752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.094752 (E_RNA) where: Base-Base interactions energy: -540.047 where: short stacking energy: -218.315 Base-Backbone interact. energy: -2.903 local terms energy: -265.144879 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -739.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984989 (E_RNA) where: Base-Base interactions energy: -498.378 where: short stacking energy: -219.301 Base-Backbone interact. energy: 1.191 local terms energy: -242.798061 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -715.047143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.047143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.047143 (E_RNA) where: Base-Base interactions energy: -475.891 where: short stacking energy: -195.022 Base-Backbone interact. energy: -1.925 local terms energy: -237.230759 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -65.775 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -668.127705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.127705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.127705 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -195.488 Base-Backbone interact. energy: -0.328 local terms energy: -236.166263 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -616.437684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.437684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.437684 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.766 local terms energy: -208.653686 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -55.319 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -551.418760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418760 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -162.793 Base-Backbone interact. energy: 2.369 local terms energy: -201.167375 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -389.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.374902 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -111.635 Base-Backbone interact. energy: -1.572 local terms energy: -162.453808 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -229.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.768979 (E_RNA) where: Base-Base interactions energy: -75.828 where: short stacking energy: -58.522 Base-Backbone interact. energy: -0.132 local terms energy: -153.808191 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -225.353603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353603 (E_RNA) where: Base-Base interactions energy: -86.340 where: short stacking energy: -64.874 Base-Backbone interact. energy: -1.026 local terms energy: -137.988480 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.849 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -190.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.141564 (E_RNA) where: Base-Base interactions energy: -54.836 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.149 local terms energy: -135.156358 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.682 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -814.540752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.540752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.540752 (E_RNA) where: Base-Base interactions energy: -548.748 where: short stacking energy: -235.152 Base-Backbone interact. energy: -0.804 local terms energy: -264.988741 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -75.487 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -737.687860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.687860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.687860 (E_RNA) where: Base-Base interactions energy: -497.038 where: short stacking energy: -211.973 Base-Backbone interact. energy: -1.632 local terms energy: -239.017832 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -718.900756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.900756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.900756 (E_RNA) where: Base-Base interactions energy: -487.585 where: short stacking energy: -216.875 Base-Backbone interact. energy: -2.110 local terms energy: -229.205126 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -63.407 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -647.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.933481 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -196.097 Base-Backbone interact. energy: -1.319 local terms energy: -241.632808 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -55.325 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -664.739585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.739585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.739585 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -211.659 Base-Backbone interact. energy: 1.375 local terms energy: -226.862101 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -70.456 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -469.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.934776 (E_RNA) where: Base-Base interactions energy: -277.258 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.931 local terms energy: -191.745020 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -380.539750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.539750 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -101.471 Base-Backbone interact. energy: -1.118 local terms energy: -167.984925 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -16.290 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -220.736406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.736406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736406 (E_RNA) where: Base-Base interactions energy: -95.223 where: short stacking energy: -64.724 Base-Backbone interact. energy: -2.153 local terms energy: -123.360054 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -193.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.764913 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.726 local terms energy: -123.289149 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -193.273143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.273143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.273143 (E_RNA) where: Base-Base interactions energy: -79.197 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.815 local terms energy: -113.260369 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: 9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -810.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.335284 (E_RNA) where: Base-Base interactions energy: -556.883 where: short stacking energy: -239.110 Base-Backbone interact. energy: -1.841 local terms energy: -251.612173 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -730.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.665784 (E_RNA) where: Base-Base interactions energy: -474.565 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.319 local terms energy: -255.781831 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -77.427 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -714.629178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.629178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629178 (E_RNA) where: Base-Base interactions energy: -484.115 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.714 local terms energy: -229.800348 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -631.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.456161 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.273 local terms energy: -225.418201 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -629.714133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.714133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714133 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -202.493 Base-Backbone interact. energy: -0.004 local terms energy: -234.600020 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -455.002170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002170 (E_RNA) where: Base-Base interactions energy: -290.715 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.589 local terms energy: -163.697310 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -371.000107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.000107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.000107 (E_RNA) where: Base-Base interactions energy: -208.906 where: short stacking energy: -106.816 Base-Backbone interact. energy: -1.753 local terms energy: -160.341281 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -12.056 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -226.282618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.282618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.282618 (E_RNA) where: Base-Base interactions energy: -95.659 where: short stacking energy: -68.596 Base-Backbone interact. energy: 0.262 local terms energy: -130.885630 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -30.958 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -206.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.946267 (E_RNA) where: Base-Base interactions energy: -81.499 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.865 local terms energy: -124.582402 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -4.240 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -187.178371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.178371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.178371 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -52.057 Base-Backbone interact. energy: 2.081 local terms energy: -134.509347 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.027 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -796.919539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.919539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.919539 (E_RNA) where: Base-Base interactions energy: -528.746 where: short stacking energy: -218.791 Base-Backbone interact. energy: -1.248 local terms energy: -266.925672 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -753.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.694845 (E_RNA) where: Base-Base interactions energy: -509.531 where: short stacking energy: -212.718 Base-Backbone interact. energy: -0.738 local terms energy: -243.426169 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -71.274 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -709.538052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.538052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.538052 (E_RNA) where: Base-Base interactions energy: -477.166 where: short stacking energy: -209.702 Base-Backbone interact. energy: -0.160 local terms energy: -232.212981 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -65.299 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -644.198286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.198286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.198286 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -195.490 Base-Backbone interact. energy: -1.018 local terms energy: -215.148410 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -613.378682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378682 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.496 local terms energy: -221.816312 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -427.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121982 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -122.868 Base-Backbone interact. energy: -1.468 local terms energy: -188.802889 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -30.549 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -366.390004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.390004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.390004 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.674 local terms energy: -165.789395 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -226.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.417762 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -83.001 Base-Backbone interact. energy: -1.722 local terms energy: -132.976825 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -198.343827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.343827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.343827 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -55.713 Base-Backbone interact. energy: -0.616 local terms energy: -134.478448 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -203.241782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.241782 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -63.357 Base-Backbone interact. energy: 1.404 local terms energy: -134.008644 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -18.984 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -808.090415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.090415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.090415 (E_RNA) where: Base-Base interactions energy: -544.112 where: short stacking energy: -228.705 Base-Backbone interact. energy: -1.501 local terms energy: -262.477300 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -78.655 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: 242 Temperature: 0.950000 Total energy: -751.322040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.322040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.322040 (E_RNA) where: Base-Base interactions energy: -516.876 where: short stacking energy: -213.923 Base-Backbone interact. energy: -1.160 local terms energy: -233.285884 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -722.376862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.376862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.376862 (E_RNA) where: Base-Base interactions energy: -470.699 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.783 local terms energy: -250.894421 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -609.818915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818915 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -174.824 Base-Backbone interact. energy: 0.031 local terms energy: -216.715151 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -588.724916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724916 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.887 local terms energy: -203.247079 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -449.298690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298690 (E_RNA) where: Base-Base interactions energy: -286.630 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.195 local terms energy: -162.473906 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -28.830 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -364.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440844 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -105.717 Base-Backbone interact. energy: 2.960 local terms energy: -154.462325 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -248.646666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.646666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646666 (E_RNA) where: Base-Base interactions energy: -91.591 where: short stacking energy: -66.840 Base-Backbone interact. energy: -0.394 local terms energy: -156.661990 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -228.863418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.863418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863418 (E_RNA) where: Base-Base interactions energy: -91.166 where: short stacking energy: -71.081 Base-Backbone interact. energy: -1.414 local terms energy: -136.282776 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: 4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -181.021801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.021801 (E_RNA) where: Base-Base interactions energy: -56.766 where: short stacking energy: -44.067 Base-Backbone interact. energy: 1.110 local terms energy: -125.365114 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: 15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -813.353470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.353470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.353470 (E_RNA) where: Base-Base interactions energy: -537.382 where: short stacking energy: -224.361 Base-Backbone interact. energy: -1.293 local terms energy: -274.678975 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -81.384 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -729.462978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.462978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.462978 (E_RNA) where: Base-Base interactions energy: -473.174 where: short stacking energy: -200.218 Base-Backbone interact. energy: -1.407 local terms energy: -254.881899 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -716.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321718 (E_RNA) where: Base-Base interactions energy: -493.356 where: short stacking energy: -220.918 Base-Backbone interact. energy: 3.612 local terms energy: -226.578641 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -661.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.469828 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -199.865 Base-Backbone interact. energy: 1.002 local terms energy: -225.487631 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -620.905274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.905274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905274 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.224 local terms energy: -205.904393 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -462.983776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983776 (E_RNA) where: Base-Base interactions energy: -282.567 where: short stacking energy: -130.906 Base-Backbone interact. energy: -1.899 local terms energy: -178.517241 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -355.608245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.608245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.608245 (E_RNA) where: Base-Base interactions energy: -197.579 where: short stacking energy: -100.893 Base-Backbone interact. energy: -1.042 local terms energy: -156.987112 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -225.231085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231085 (E_RNA) where: Base-Base interactions energy: -98.273 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.936 local terms energy: -126.021766 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -191.471353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.471353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.471353 (E_RNA) where: Base-Base interactions energy: -66.295 where: short stacking energy: -50.534 Base-Backbone interact. energy: -0.566 local terms energy: -124.609770 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -9.760 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -192.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198449 (E_RNA) where: Base-Base interactions energy: -66.520 where: short stacking energy: -53.436 Base-Backbone interact. energy: 1.832 local terms energy: -127.510409 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: 6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -812.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.950250 (E_RNA) where: Base-Base interactions energy: -548.267 where: short stacking energy: -239.296 Base-Backbone interact. energy: -0.357 local terms energy: -264.326027 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -731.966623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.966623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.966623 (E_RNA) where: Base-Base interactions energy: -504.553 where: short stacking energy: -213.217 Base-Backbone interact. energy: -1.126 local terms energy: -226.287445 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -721.737310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.737310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.737310 (E_RNA) where: Base-Base interactions energy: -472.740 where: short stacking energy: -203.431 Base-Backbone interact. energy: -2.175 local terms energy: -246.822648 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -62.941 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -660.690563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.690563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.690563 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -203.429 Base-Backbone interact. energy: 2.275 local terms energy: -220.134033 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -608.041792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041792 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.412 local terms energy: -203.999095 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -47.600 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -452.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.821110 (E_RNA) where: Base-Base interactions energy: -277.754 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.701 local terms energy: -174.365793 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -27.813 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: 244 Temperature: 1.200000 Total energy: -362.345136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.345136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.345136 (E_RNA) where: Base-Base interactions energy: -203.563 where: short stacking energy: -95.840 Base-Backbone interact. energy: -1.061 local terms energy: -157.721885 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -218.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.391283 (E_RNA) where: Base-Base interactions energy: -95.348 where: short stacking energy: -74.448 Base-Backbone interact. energy: -1.338 local terms energy: -121.704926 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: 5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -204.589949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.589949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.589949 (E_RNA) where: Base-Base interactions energy: -72.611 where: short stacking energy: -63.277 Base-Backbone interact. energy: 0.314 local terms energy: -132.292429 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -212.826813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.826813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.826813 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.220 local terms energy: -139.979818 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -811.496756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.496756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.496756 (E_RNA) where: Base-Base interactions energy: -547.524 where: short stacking energy: -244.263 Base-Backbone interact. energy: -3.278 local terms energy: -260.695058 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -756.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.725445 (E_RNA) where: Base-Base interactions energy: -516.336 where: short stacking energy: -209.200 Base-Backbone interact. energy: -2.196 local terms energy: -238.193387 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -68.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -719.709321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.709321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.709321 (E_RNA) where: Base-Base interactions energy: -480.596 where: short stacking energy: -216.597 Base-Backbone interact. energy: -0.125 local terms energy: -238.987745 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -659.988272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.988272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.988272 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -177.585 Base-Backbone interact. energy: 0.275 local terms energy: -230.603275 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -611.898865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898865 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -182.488 Base-Backbone interact. energy: -0.248 local terms energy: -201.545034 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.174 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -441.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.579716 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.507 local terms energy: -178.120451 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -393.604552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.604552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.604552 (E_RNA) where: Base-Base interactions energy: -205.036 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.883 local terms energy: -187.685801 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -229.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.042987 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.792 local terms energy: -131.617234 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -215.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.426474 (E_RNA) where: Base-Base interactions energy: -90.808 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.517 local terms energy: -124.102151 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -183.157825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.157825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.157825 (E_RNA) where: Base-Base interactions energy: -52.771 where: short stacking energy: -43.087 Base-Backbone interact. energy: -1.099 local terms energy: -129.288310 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: 3.225 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -817.926392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.926392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.926392 (E_RNA) where: Base-Base interactions energy: -552.725 where: short stacking energy: -238.355 Base-Backbone interact. energy: -1.356 local terms energy: -263.845537 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -81.913 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -751.145853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.145853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.145853 (E_RNA) where: Base-Base interactions energy: -504.640 where: short stacking energy: -210.524 Base-Backbone interact. energy: -1.138 local terms energy: -245.367371 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -715.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.421498 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -222.134 Base-Backbone interact. energy: -0.445 local terms energy: -238.530830 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -664.040536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.040536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.040536 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -199.023 Base-Backbone interact. energy: -0.521 local terms energy: -239.130766 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -612.327356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327356 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -179.063 Base-Backbone interact. energy: 0.575 local terms energy: -201.060167 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -58.155 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: 246 Temperature: 1.150000 Total energy: -482.783375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.783375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.783375 (E_RNA) where: Base-Base interactions energy: -318.171 where: short stacking energy: -132.666 Base-Backbone interact. energy: -2.614 local terms energy: -161.997558 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -361.661454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.661454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.661454 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.593 local terms energy: -152.688060 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -14.726 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -233.957979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.957979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957979 (E_RNA) where: Base-Base interactions energy: -94.867 where: short stacking energy: -89.384 Base-Backbone interact. energy: 1.361 local terms energy: -140.451976 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -15.744 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -196.201791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.201791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.201791 (E_RNA) where: Base-Base interactions energy: -87.822 where: short stacking energy: -73.694 Base-Backbone interact. energy: 0.690 local terms energy: -109.069569 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -15.768 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: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -187.295246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.295246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.295246 (E_RNA) where: Base-Base interactions energy: -61.876 where: short stacking energy: -42.754 Base-Backbone interact. energy: 0.116 local terms energy: -125.535359 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: 11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -810.447681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.447681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.447681 (E_RNA) where: Base-Base interactions energy: -543.845 where: short stacking energy: -235.363 Base-Backbone interact. energy: -0.731 local terms energy: -265.871198 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -737.049772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.049772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.049772 (E_RNA) where: Base-Base interactions energy: -486.599 where: short stacking energy: -219.921 Base-Backbone interact. energy: -0.834 local terms energy: -249.616563 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -702.618132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.618132 (E_RNA) where: Base-Base interactions energy: -470.796 where: short stacking energy: -218.271 Base-Backbone interact. energy: -1.496 local terms energy: -230.325957 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -65.372 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -672.627604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.627604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.627604 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -193.190 Base-Backbone interact. energy: 0.624 local terms energy: -229.377192 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -65.419 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -624.619635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.619635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619635 (E_RNA) where: Base-Base interactions energy: -400.828 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.841 local terms energy: -222.949984 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -461.081036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.081036 (E_RNA) where: Base-Base interactions energy: -281.872 where: short stacking energy: -134.169 Base-Backbone interact. energy: -1.506 local terms energy: -177.703077 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -387.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.896968 (E_RNA) where: Base-Base interactions energy: -217.388 where: short stacking energy: -116.990 Base-Backbone interact. energy: 0.096 local terms energy: -170.604493 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -23.140 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -229.159954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.159954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.159954 (E_RNA) where: Base-Base interactions energy: -81.399 where: short stacking energy: -78.419 Base-Backbone interact. energy: 1.628 local terms energy: -149.389311 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -211.684838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.684838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.684838 (E_RNA) where: Base-Base interactions energy: -85.799 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.865 local terms energy: -125.020217 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -186.961374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961374 (E_RNA) where: Base-Base interactions energy: -72.206 where: short stacking energy: -70.818 Base-Backbone interact. energy: 0.470 local terms energy: -115.225034 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -807.981346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.981346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.981346 (E_RNA) where: Base-Base interactions energy: -545.404 where: short stacking energy: -235.341 Base-Backbone interact. energy: -1.615 local terms energy: -260.962907 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -78.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -730.367679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.367679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.367679 (E_RNA) where: Base-Base interactions energy: -487.827 where: short stacking energy: -219.662 Base-Backbone interact. energy: -0.719 local terms energy: -241.822283 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -70.851 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -716.393236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.393236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.393236 (E_RNA) where: Base-Base interactions energy: -479.439 where: short stacking energy: -208.742 Base-Backbone interact. energy: -0.183 local terms energy: -236.771214 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -69.277 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -662.945452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.945452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.945452 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.388 local terms energy: -216.361509 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -627.148536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.148536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.148536 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -203.007 Base-Backbone interact. energy: -0.532 local terms energy: -225.065065 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -64.000 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -424.042311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.042311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.042311 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -137.664 Base-Backbone interact. energy: -3.637 local terms energy: -172.846035 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -378.625625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.625625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.625625 (E_RNA) where: Base-Base interactions energy: -201.615 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.777 local terms energy: -175.233950 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -229.493943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.493943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.493943 (E_RNA) where: Base-Base interactions energy: -89.123 where: short stacking energy: -62.851 Base-Backbone interact. energy: -0.821 local terms energy: -139.549956 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -246.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.060325 (E_RNA) where: Base-Base interactions energy: -103.827 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.062 local terms energy: -142.171214 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -196.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.036441 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.673 local terms energy: -118.907308 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -813.737932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.737932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.737932 (E_RNA) where: Base-Base interactions energy: -564.256 where: short stacking energy: -247.246 Base-Backbone interact. energy: -2.275 local terms energy: -247.206488 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -78.212 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -753.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.138532 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.196 local terms energy: -238.954887 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -67.459 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -725.860870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.860870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.860870 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -219.341 Base-Backbone interact. energy: -1.001 local terms energy: -240.352387 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -649.756845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.756845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.756845 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -193.405 Base-Backbone interact. energy: -0.151 local terms energy: -223.116328 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -59.163 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -636.635030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.635030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.635030 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -198.817 Base-Backbone interact. energy: 0.530 local terms energy: -211.639912 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -57.379 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -384.055687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.055687 (E_RNA) where: Base-Base interactions energy: -219.908 where: short stacking energy: -114.775 Base-Backbone interact. energy: -2.258 local terms energy: -161.889895 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -370.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895628 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -110.416 Base-Backbone interact. energy: -1.493 local terms energy: -166.922590 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -283.168625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.168625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.168625 (E_RNA) where: Base-Base interactions energy: -132.033 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.431 local terms energy: -150.704355 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -2.250 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -207.131381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.131381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.131381 (E_RNA) where: Base-Base interactions energy: -74.370 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.829 local terms energy: -131.931874 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -195.840262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.840262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.840262 (E_RNA) where: Base-Base interactions energy: -55.399 where: short stacking energy: -50.689 Base-Backbone interact. energy: 0.503 local terms energy: -140.944481 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -786.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.521700 (E_RNA) where: Base-Base interactions energy: -536.108 where: short stacking energy: -229.735 Base-Backbone interact. energy: -0.501 local terms energy: -249.912247 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -761.774859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.774859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.774859 (E_RNA) where: Base-Base interactions energy: -501.441 where: short stacking energy: -205.583 Base-Backbone interact. energy: -1.107 local terms energy: -259.226953 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -75.134 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -718.202102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.202102 (E_RNA) where: Base-Base interactions energy: -485.552 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.404 local terms energy: -232.245908 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -67.648 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -647.616069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.616069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.616069 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -191.366 Base-Backbone interact. energy: -0.835 local terms energy: -227.052166 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -641.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.696706 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -188.163 Base-Backbone interact. energy: -1.012 local terms energy: -221.058127 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -396.923316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.923316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.923316 (E_RNA) where: Base-Base interactions energy: -248.907 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.881 local terms energy: -147.135713 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -360.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.892179 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.292 local terms energy: -160.105243 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -220.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960557 (E_RNA) where: Base-Base interactions energy: -83.018 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.951 local terms energy: -136.991970 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: 10.798 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -194.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.982271 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -54.546 Base-Backbone interact. energy: 0.336 local terms energy: -133.016623 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -22.271 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -219.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.282321 (E_RNA) where: Base-Base interactions energy: -97.797 where: short stacking energy: -64.388 Base-Backbone interact. energy: 0.486 local terms energy: -121.971457 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: 8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -799.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.188539 (E_RNA) where: Base-Base interactions energy: -543.678 where: short stacking energy: -226.887 Base-Backbone interact. energy: -1.539 local terms energy: -253.971676 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -745.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.473027 (E_RNA) where: Base-Base interactions energy: -495.687 where: short stacking energy: -215.973 Base-Backbone interact. energy: -1.223 local terms energy: -248.562171 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -69.847 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -710.170323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.170323 (E_RNA) where: Base-Base interactions energy: -473.125 where: short stacking energy: -197.871 Base-Backbone interact. energy: -0.271 local terms energy: -236.774019 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -62.344 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -645.865906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.865906 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -188.647 Base-Backbone interact. energy: -1.812 local terms energy: -227.536115 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -580.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286194 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -176.582 Base-Backbone interact. energy: 1.157 local terms energy: -193.713105 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -408.713359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.713359 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -139.338 Base-Backbone interact. energy: 2.734 local terms energy: -159.715790 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -26.521 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -386.058546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.058546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.058546 (E_RNA) where: Base-Base interactions energy: -210.737 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.934 local terms energy: -174.387586 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -258.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.598364 (E_RNA) where: Base-Base interactions energy: -115.305 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.254 local terms energy: -143.038386 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -8.788 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -197.883359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.883359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.883359 (E_RNA) where: Base-Base interactions energy: -65.558 where: short stacking energy: -43.284 Base-Backbone interact. energy: 2.401 local terms energy: -134.725958 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -187.667100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.667100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.667100 (E_RNA) where: Base-Base interactions energy: -78.270 where: short stacking energy: -60.786 Base-Backbone interact. energy: -1.426 local terms energy: -107.971077 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: 14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -805.067977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.067977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.067977 (E_RNA) where: Base-Base interactions energy: -544.338 where: short stacking energy: -228.224 Base-Backbone interact. energy: -0.466 local terms energy: -260.263878 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -749.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.531423 (E_RNA) where: Base-Base interactions energy: -508.517 where: short stacking energy: -211.559 Base-Backbone interact. energy: 0.373 local terms energy: -241.387243 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -65.195 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -697.413597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.413597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.413597 (E_RNA) where: Base-Base interactions energy: -463.972 where: short stacking energy: -210.177 Base-Backbone interact. energy: -0.782 local terms energy: -232.659319 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -617.357109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.357109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.357109 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -181.811 Base-Backbone interact. energy: -1.088 local terms energy: -217.980363 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -56.198 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.465588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465588 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -180.493 Base-Backbone interact. energy: -1.569 local terms energy: -199.577011 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -390.515347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515347 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -119.729 Base-Backbone interact. energy: 0.106 local terms energy: -175.803896 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -397.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.965659 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -125.607 Base-Backbone interact. energy: 1.538 local terms energy: -156.909639 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -217.026473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.026473 (E_RNA) where: Base-Base interactions energy: -75.000 where: short stacking energy: -52.315 Base-Backbone interact. energy: 0.817 local terms energy: -142.843500 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -37.067 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -212.699910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.699910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.699910 (E_RNA) where: Base-Base interactions energy: -71.945 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.641 local terms energy: -140.113899 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: 2.619 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -209.150740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.150740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.150740 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -48.088 Base-Backbone interact. energy: 1.483 local terms energy: -142.485452 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -23.516 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -800.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.816395 (E_RNA) where: Base-Base interactions energy: -549.838 where: short stacking energy: -236.802 Base-Backbone interact. energy: -0.705 local terms energy: -250.273849 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -70.630 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -735.394942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.394942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.394942 (E_RNA) where: Base-Base interactions energy: -483.764 where: short stacking energy: -220.588 Base-Backbone interact. energy: 0.084 local terms energy: -251.715384 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -70.292 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -701.107184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.107184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.107184 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -220.761 Base-Backbone interact. energy: -0.097 local terms energy: -244.499970 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -629.825280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.825280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825280 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -194.990 Base-Backbone interact. energy: -1.855 local terms energy: -225.194270 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -66.111 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -606.995362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995362 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -181.525 Base-Backbone interact. energy: -1.808 local terms energy: -210.639714 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -52.297 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -419.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.885024 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.531 local terms energy: -175.041274 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -443.392097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392097 (E_RNA) where: Base-Base interactions energy: -267.545 where: short stacking energy: -124.631 Base-Backbone interact. energy: -1.338 local terms energy: -174.509690 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -259.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.422089 (E_RNA) where: Base-Base interactions energy: -133.717 where: short stacking energy: -95.266 Base-Backbone interact. energy: -1.229 local terms energy: -124.475593 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -209.421439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.421439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.421439 (E_RNA) where: Base-Base interactions energy: -79.315 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.487 local terms energy: -129.620202 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: 9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -204.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017492 (E_RNA) where: Base-Base interactions energy: -79.785 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.293 local terms energy: -123.939186 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -22.511 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -808.412672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.412672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.412672 (E_RNA) where: Base-Base interactions energy: -538.434 where: short stacking energy: -222.727 Base-Backbone interact. energy: -1.135 local terms energy: -268.843913 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -78.019 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -719.666622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.666622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.666622 (E_RNA) where: Base-Base interactions energy: -484.240 where: short stacking energy: -207.161 Base-Backbone interact. energy: -0.738 local terms energy: -234.689076 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -717.947315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.947315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.947315 (E_RNA) where: Base-Base interactions energy: -473.470 where: short stacking energy: -223.216 Base-Backbone interact. energy: -0.035 local terms energy: -244.442447 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -72.951 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -619.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.146693 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -185.339 Base-Backbone interact. energy: -0.722 local terms energy: -221.189488 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -597.292221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292221 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -187.121 Base-Backbone interact. energy: 0.649 local terms energy: -204.370478 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -413.056263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.056263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.056263 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -107.802 Base-Backbone interact. energy: 1.731 local terms energy: -191.213717 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -457.945104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.945104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945104 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -121.913 Base-Backbone interact. energy: 5.390 local terms energy: -179.819371 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -22.730 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -247.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.918109 (E_RNA) where: Base-Base interactions energy: -104.337 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.459 local terms energy: -143.121776 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -207.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.065077 (E_RNA) where: Base-Base interactions energy: -73.937 where: short stacking energy: -75.172 Base-Backbone interact. energy: 0.002 local terms energy: -133.129668 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.982 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -196.922612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.922612 (E_RNA) where: Base-Base interactions energy: -71.238 where: short stacking energy: -66.261 Base-Backbone interact. energy: 0.954 local terms energy: -126.639380 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -794.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.090023 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -229.999 Base-Backbone interact. energy: -1.316 local terms energy: -250.478034 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -734.835065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.835065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.835065 (E_RNA) where: Base-Base interactions energy: -502.635 where: short stacking energy: -224.230 Base-Backbone interact. energy: -1.053 local terms energy: -231.147148 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -706.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.777032 (E_RNA) where: Base-Base interactions energy: -468.800 where: short stacking energy: -193.466 Base-Backbone interact. energy: -1.053 local terms energy: -236.924186 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -63.089 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -623.293067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.293067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293067 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -200.092 Base-Backbone interact. energy: -0.675 local terms energy: -212.156345 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -50.781 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -600.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915745 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -189.399 Base-Backbone interact. energy: 0.001 local terms energy: -200.788201 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -400.871226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.871226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871226 (E_RNA) where: Base-Base interactions energy: -225.252 where: short stacking energy: -118.837 Base-Backbone interact. energy: 0.414 local terms energy: -176.032917 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -24.510 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -401.123099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.123099 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.097 local terms energy: -153.667266 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -249.607610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.607610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.607610 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -84.201 Base-Backbone interact. energy: -1.315 local terms energy: -130.141045 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -25.488 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -224.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687878 (E_RNA) where: Base-Base interactions energy: -94.941 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.787 local terms energy: -128.959953 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -3.445 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -184.324848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.324848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.324848 (E_RNA) where: Base-Base interactions energy: -50.732 where: short stacking energy: -39.618 Base-Backbone interact. energy: 3.907 local terms energy: -137.499248 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -807.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.064506 (E_RNA) where: Base-Base interactions energy: -547.825 where: short stacking energy: -231.190 Base-Backbone interact. energy: -0.021 local terms energy: -259.218330 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -744.312163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.312163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.312163 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -224.546 Base-Backbone interact. energy: -0.951 local terms energy: -251.260741 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -711.846512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.846512 (E_RNA) where: Base-Base interactions energy: -477.131 where: short stacking energy: -198.713 Base-Backbone interact. energy: -1.110 local terms energy: -233.606080 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -640.537279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.537279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.537279 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -202.325 Base-Backbone interact. energy: -2.467 local terms energy: -226.216272 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -612.886699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886699 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -187.821 Base-Backbone interact. energy: -1.007 local terms energy: -208.576665 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -55.078 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -445.737946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.737946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737946 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.273 local terms energy: -180.046464 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -38.913 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -457.740373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.740373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740373 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -130.119 Base-Backbone interact. energy: -1.462 local terms energy: -166.515901 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -314.578822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.578822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578822 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.939 local terms energy: -143.872168 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -193.605349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.605349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.605349 (E_RNA) where: Base-Base interactions energy: -65.358 where: short stacking energy: -42.986 Base-Backbone interact. energy: 0.038 local terms energy: -128.285074 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: 9.543 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: 256 Temperature: 1.350000 Total energy: -188.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.723910 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.707 local terms energy: -113.150305 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: 6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -809.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.592820 (E_RNA) where: Base-Base interactions energy: -542.702 where: short stacking energy: -214.106 Base-Backbone interact. energy: -0.500 local terms energy: -266.390737 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -73.760 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -747.057086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.057086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.057086 (E_RNA) where: Base-Base interactions energy: -502.079 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.589 local terms energy: -244.389148 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -728.729223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.729223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.729223 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -215.746 Base-Backbone interact. energy: -0.441 local terms energy: -241.626681 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -72.384 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: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -623.890128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.890128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890128 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -183.739 Base-Backbone interact. energy: -1.525 local terms energy: -212.753033 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -53.343 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.682088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682088 (E_RNA) where: Base-Base interactions energy: -370.127 where: short stacking energy: -184.854 Base-Backbone interact. energy: 0.713 local terms energy: -210.268353 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -465.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.179958 (E_RNA) where: Base-Base interactions energy: -284.887 where: short stacking energy: -133.518 Base-Backbone interact. energy: 2.522 local terms energy: -182.814558 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -398.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818738 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -106.080 Base-Backbone interact. energy: -2.210 local terms energy: -156.266233 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -29.080 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -314.841777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841777 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -83.483 Base-Backbone interact. energy: 1.198 local terms energy: -136.964472 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -27.196 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -222.894050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.894050 (E_RNA) where: Base-Base interactions energy: -104.099 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.371 local terms energy: -118.423674 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -6.496 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -189.950938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.950938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.950938 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -58.374 Base-Backbone interact. energy: -1.339 local terms energy: -119.098533 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: 6.565 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -801.830733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.830733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.830733 (E_RNA) where: Base-Base interactions energy: -538.730 where: short stacking energy: -234.052 Base-Backbone interact. energy: -0.408 local terms energy: -262.692900 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -83.372 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -745.402314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.402314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.402314 (E_RNA) where: Base-Base interactions energy: -513.182 where: short stacking energy: -231.263 Base-Backbone interact. energy: -0.925 local terms energy: -231.294678 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -70.669 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -720.574066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.574066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.574066 (E_RNA) where: Base-Base interactions energy: -472.890 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.664 local terms energy: -247.019927 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -626.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.610652 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.140 local terms energy: -217.723797 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -55.319 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -571.374675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374675 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -200.118 Base-Backbone interact. energy: -0.654 local terms energy: -199.002038 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -443.675490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.675490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.675490 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -133.357 Base-Backbone interact. energy: 0.910 local terms energy: -178.775242 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -348.721736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.721736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.721736 (E_RNA) where: Base-Base interactions energy: -181.464 where: short stacking energy: -97.338 Base-Backbone interact. energy: -1.507 local terms energy: -165.749905 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -15.875 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: 258 Temperature: 1.250000 Total energy: -295.368533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.368533 (E_RNA) where: Base-Base interactions energy: -148.931 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.450 local terms energy: -145.987756 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -212.519290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519290 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -71.580 Base-Backbone interact. energy: 0.010 local terms energy: -139.170067 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -208.830106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.830106 (E_RNA) where: Base-Base interactions energy: -72.012 where: short stacking energy: -52.533 Base-Backbone interact. energy: -2.220 local terms energy: -134.598229 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -827.903451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.903451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.903451 (E_RNA) where: Base-Base interactions energy: -556.102 where: short stacking energy: -257.118 Base-Backbone interact. energy: -0.316 local terms energy: -271.485519 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -85.244 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -744.889571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.889571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.889571 (E_RNA) where: Base-Base interactions energy: -508.260 where: short stacking energy: -223.008 Base-Backbone interact. energy: -1.662 local terms energy: -234.967073 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -718.392419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.392419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.392419 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -218.055 Base-Backbone interact. energy: -0.441 local terms energy: -244.898644 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -633.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.139767 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -205.408 Base-Backbone interact. energy: -0.597 local terms energy: -215.105200 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -550.882106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882106 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -162.110 Base-Backbone interact. energy: 0.722 local terms energy: -214.421609 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -427.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.120510 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -111.777 Base-Backbone interact. energy: 1.509 local terms energy: -188.429592 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -368.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542489 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -106.950 Base-Backbone interact. energy: 2.822 local terms energy: -159.951070 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -260.160187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.160187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.160187 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.792 local terms energy: -133.432079 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -215.803342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.803342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.803342 (E_RNA) where: Base-Base interactions energy: -78.161 where: short stacking energy: -64.210 Base-Backbone interact. energy: 1.634 local terms energy: -139.276261 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -205.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.354253 (E_RNA) where: Base-Base interactions energy: -70.330 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.748 local terms energy: -134.276248 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -24.332 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -827.789797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.789797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.789797 (E_RNA) where: Base-Base interactions energy: -554.979 where: short stacking energy: -238.095 Base-Backbone interact. energy: -1.174 local terms energy: -271.636527 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -737.510733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.510733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.510733 (E_RNA) where: Base-Base interactions energy: -500.200 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.112 local terms energy: -237.198870 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -719.600334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.600334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.600334 (E_RNA) where: Base-Base interactions energy: -473.192 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.067 local terms energy: -246.341553 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -633.247148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247148 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -201.810 Base-Backbone interact. energy: -1.166 local terms energy: -215.039854 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -570.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863680 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -169.344 Base-Backbone interact. energy: 0.340 local terms energy: -217.431302 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -53.595 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -468.005278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.005278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005278 (E_RNA) where: Base-Base interactions energy: -300.805 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.451 local terms energy: -166.749656 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -373.462154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462154 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -113.173 Base-Backbone interact. energy: 0.286 local terms energy: -171.970428 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -219.314626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.314626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.314626 (E_RNA) where: Base-Base interactions energy: -83.452 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.728 local terms energy: -135.133839 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.292 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -215.157348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.157348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.157348 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -62.892 Base-Backbone interact. energy: 2.740 local terms energy: -153.070865 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -193.237211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.237211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.237211 (E_RNA) where: Base-Base interactions energy: -73.999 where: short stacking energy: -55.986 Base-Backbone interact. energy: 1.054 local terms energy: -120.292228 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: 7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -790.574221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.574221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.574221 (E_RNA) where: Base-Base interactions energy: -538.552 where: short stacking energy: -226.146 Base-Backbone interact. energy: -0.741 local terms energy: -251.280947 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -741.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.340384 (E_RNA) where: Base-Base interactions energy: -485.829 where: short stacking energy: -221.191 Base-Backbone interact. energy: -1.393 local terms energy: -254.118087 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -709.767267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.767267 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -192.421 Base-Backbone interact. energy: -2.731 local terms energy: -237.513199 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -624.707428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707428 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -204.735 Base-Backbone interact. energy: -0.900 local terms energy: -221.896457 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -61.732 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -553.915732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915732 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.620 local terms energy: -197.189889 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -43.871 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -467.749315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749315 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.386 local terms energy: -179.485525 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -25.728 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: 261 Temperature: 1.200000 Total energy: -367.756711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.756711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.756711 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -98.007 Base-Backbone interact. energy: 3.368 local terms energy: -164.283957 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -242.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185763 (E_RNA) where: Base-Base interactions energy: -77.953 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.836 local terms energy: -163.396336 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -202.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.744859 (E_RNA) where: Base-Base interactions energy: -61.212 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.460 local terms energy: -141.072734 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -23.802 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -255.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776011 (E_RNA) where: Base-Base interactions energy: -121.005 where: short stacking energy: -80.344 Base-Backbone interact. energy: 3.778 local terms energy: -138.548336 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -793.352951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.352951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.352951 (E_RNA) where: Base-Base interactions energy: -529.123 where: short stacking energy: -221.058 Base-Backbone interact. energy: -1.246 local terms energy: -262.984572 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -737.721466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.721466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.721466 (E_RNA) where: Base-Base interactions energy: -482.430 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.373 local terms energy: -254.918262 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -731.416890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.416890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.416890 (E_RNA) where: Base-Base interactions energy: -505.977 where: short stacking energy: -208.833 Base-Backbone interact. energy: -2.285 local terms energy: -223.154224 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -613.514456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.514456 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -183.892 Base-Backbone interact. energy: -0.515 local terms energy: -206.909846 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -53.733 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -542.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373092 (E_RNA) where: Base-Base interactions energy: -346.005 where: short stacking energy: -155.171 Base-Backbone interact. energy: -2.269 local terms energy: -194.099050 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -466.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.141273 (E_RNA) where: Base-Base interactions energy: -262.226 where: short stacking energy: -111.550 Base-Backbone interact. energy: -1.246 local terms energy: -202.669045 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -26.311 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -369.202981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.202981 (E_RNA) where: Base-Base interactions energy: -201.439 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.565 local terms energy: -167.198974 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -13.343 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -218.767420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767420 (E_RNA) where: Base-Base interactions energy: -87.314 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.410 local terms energy: -131.043804 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -217.820540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820540 (E_RNA) where: Base-Base interactions energy: -87.433 where: short stacking energy: -44.796 Base-Backbone interact. energy: 1.238 local terms energy: -131.625082 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.223 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -190.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.959357 (E_RNA) where: Base-Base interactions energy: -66.816 where: short stacking energy: -54.268 Base-Backbone interact. energy: 3.093 local terms energy: -127.236338 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -801.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.687294 (E_RNA) where: Base-Base interactions energy: -540.323 where: short stacking energy: -231.364 Base-Backbone interact. energy: -1.540 local terms energy: -259.824118 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -80.688 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: 263 Temperature: 0.950000 Total energy: -744.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.603960 (E_RNA) where: Base-Base interactions energy: -477.262 where: short stacking energy: -213.215 Base-Backbone interact. energy: -0.652 local terms energy: -266.690289 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -74.261 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -721.822107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822107 (E_RNA) where: Base-Base interactions energy: -489.615 where: short stacking energy: -231.998 Base-Backbone interact. energy: -0.291 local terms energy: -231.916363 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -78.179 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -623.442774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.442774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.442774 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -202.925 Base-Backbone interact. energy: -0.289 local terms energy: -213.893355 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -54.001 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -546.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698178 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -165.802 Base-Backbone interact. energy: 1.103 local terms energy: -197.478006 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -443.870581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.870581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.870581 (E_RNA) where: Base-Base interactions energy: -271.064 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.410 local terms energy: -172.395812 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -21.855 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -352.744939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.744939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.744939 (E_RNA) where: Base-Base interactions energy: -202.832 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.488 local terms energy: -149.424077 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -17.692 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -209.028647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.028647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.028647 (E_RNA) where: Base-Base interactions energy: -71.532 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.953 local terms energy: -136.543529 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -208.039259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.039259 (E_RNA) where: Base-Base interactions energy: -84.145 where: short stacking energy: -50.515 Base-Backbone interact. energy: -1.417 local terms energy: -122.476829 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -184.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.619589 (E_RNA) where: Base-Base interactions energy: -57.863 where: short stacking energy: -52.337 Base-Backbone interact. energy: -1.101 local terms energy: -125.656372 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: 5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -794.438135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.438135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.438135 (E_RNA) where: Base-Base interactions energy: -533.667 where: short stacking energy: -228.772 Base-Backbone interact. energy: -0.770 local terms energy: -260.000924 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -74.026 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -765.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.450230 (E_RNA) where: Base-Base interactions energy: -512.769 where: short stacking energy: -229.573 Base-Backbone interact. energy: -0.453 local terms energy: -252.228878 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -72.927 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -665.054534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.054534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.054534 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -215.203 Base-Backbone interact. energy: -0.144 local terms energy: -238.531973 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -61.964 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -668.588228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.588228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.588228 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -198.276 Base-Backbone interact. energy: -0.531 local terms energy: -232.513112 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -561.907364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907364 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -169.418 Base-Backbone interact. energy: -1.034 local terms energy: -184.602228 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -45.223 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -475.241969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241969 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -133.949 Base-Backbone interact. energy: 2.090 local terms energy: -164.567143 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -26.153 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -358.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881272 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -110.095 Base-Backbone interact. energy: -2.274 local terms energy: -151.258137 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -230.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.259300 (E_RNA) where: Base-Base interactions energy: -77.803 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.155 local terms energy: -152.301652 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -8.790 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -218.942524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.942524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.942524 (E_RNA) where: Base-Base interactions energy: -85.941 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.981 local terms energy: -132.020928 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -10.495 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -193.669313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.669313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.669313 (E_RNA) where: Base-Base interactions energy: -74.436 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.397 local terms energy: -118.836429 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 8.288 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: 265 Temperature: 0.900000 Total energy: -794.736027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.736027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.736027 (E_RNA) where: Base-Base interactions energy: -540.706 where: short stacking energy: -228.193 Base-Backbone interact. energy: -1.135 local terms energy: -252.894777 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -82.511 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -755.395665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.395665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.395665 (E_RNA) where: Base-Base interactions energy: -506.835 where: short stacking energy: -200.245 Base-Backbone interact. energy: -0.982 local terms energy: -247.579021 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -71.085 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -658.620535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.620535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.620535 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.866 local terms energy: -216.430954 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -668.390644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.390644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.390644 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -187.709 Base-Backbone interact. energy: -0.632 local terms energy: -222.888338 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -64.733 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -543.562286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562286 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.317 local terms energy: -212.703741 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -41.433 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -471.983324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.983324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.983324 (E_RNA) where: Base-Base interactions energy: -294.907 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.495 local terms energy: -175.580851 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -371.870140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.870140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.870140 (E_RNA) where: Base-Base interactions energy: -214.931 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.348 local terms energy: -156.591314 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -17.473 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -254.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.063648 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -68.289 Base-Backbone interact. energy: 4.610 local terms energy: -151.679601 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -212.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.490744 (E_RNA) where: Base-Base interactions energy: -63.172 where: short stacking energy: -48.450 Base-Backbone interact. energy: -0.900 local terms energy: -148.418659 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.773 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -198.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.794164 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -46.959 Base-Backbone interact. energy: -0.103 local terms energy: -138.969700 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -29.039 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -788.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.613291 (E_RNA) where: Base-Base interactions energy: -528.991 where: short stacking energy: -229.779 Base-Backbone interact. energy: 1.413 local terms energy: -261.035429 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -69.802 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -757.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.983116 (E_RNA) where: Base-Base interactions energy: -512.208 where: short stacking energy: -212.054 Base-Backbone interact. energy: -0.964 local terms energy: -244.810827 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -651.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.632972 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -204.899 Base-Backbone interact. energy: -0.250 local terms energy: -245.785230 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -65.426 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -694.490287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.490287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490287 (E_RNA) where: Base-Base interactions energy: -469.119 where: short stacking energy: -210.622 Base-Backbone interact. energy: -0.085 local terms energy: -225.285897 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -68.807 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -498.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441242 (E_RNA) where: Base-Base interactions energy: -309.286 where: short stacking energy: -137.866 Base-Backbone interact. energy: -1.718 local terms energy: -187.437318 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -30.103 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -486.888340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.888340 (E_RNA) where: Base-Base interactions energy: -303.505 where: short stacking energy: -137.298 Base-Backbone interact. energy: -1.563 local terms energy: -181.821153 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -35.510 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -372.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644079 (E_RNA) where: Base-Base interactions energy: -197.918 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.348 local terms energy: -174.378522 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -274.134515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134515 (E_RNA) where: Base-Base interactions energy: -140.007 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.807 local terms energy: -133.320967 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.214 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -206.701040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.701040 (E_RNA) where: Base-Base interactions energy: -58.969 where: short stacking energy: -47.051 Base-Backbone interact. energy: 4.944 local terms energy: -152.676179 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: 7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -184.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.826880 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -47.509 Base-Backbone interact. energy: -1.333 local terms energy: -121.546288 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -13.129 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -786.175686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.175686 (E_RNA) where: Base-Base interactions energy: -537.626 where: short stacking energy: -217.604 Base-Backbone interact. energy: 0.453 local terms energy: -249.002539 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -73.806 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -750.395141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.395141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.395141 (E_RNA) where: Base-Base interactions energy: -492.182 where: short stacking energy: -212.922 Base-Backbone interact. energy: -1.676 local terms energy: -256.537134 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -75.897 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -658.057899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.057899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.057899 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -214.166 Base-Backbone interact. energy: -0.130 local terms energy: -236.740613 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -692.057202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.057202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.057202 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.187 local terms energy: -243.911885 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -70.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -477.565636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.565636 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -127.604 Base-Backbone interact. energy: 0.067 local terms energy: -179.561282 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -518.966106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.966106 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -159.776 Base-Backbone interact. energy: 1.402 local terms energy: -194.484739 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -370.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.127376 (E_RNA) where: Base-Base interactions energy: -212.539 where: short stacking energy: -126.841 Base-Backbone interact. energy: 1.130 local terms energy: -158.718514 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -246.941387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.941387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.941387 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.979 local terms energy: -148.308490 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -281.597541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597541 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -91.465 Base-Backbone interact. energy: -1.873 local terms energy: -127.721688 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -11.193 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -178.782418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.782418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782418 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.732 local terms energy: -132.989171 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: 16.100 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -786.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.295156 (E_RNA) where: Base-Base interactions energy: -519.775 where: short stacking energy: -236.224 Base-Backbone interact. energy: -0.742 local terms energy: -265.778159 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -78.516 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: 268 Temperature: 0.950000 Total energy: -794.939940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.939940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.939940 (E_RNA) where: Base-Base interactions energy: -536.531 where: short stacking energy: -225.208 Base-Backbone interact. energy: -0.065 local terms energy: -258.343692 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -716.729648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.729648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.729648 (E_RNA) where: Base-Base interactions energy: -486.713 where: short stacking energy: -214.029 Base-Backbone interact. energy: -0.672 local terms energy: -229.344775 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -636.499603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.499603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.499603 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -199.327 Base-Backbone interact. energy: -0.236 local terms energy: -227.427716 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -546.649298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649298 (E_RNA) where: Base-Base interactions energy: -352.229 where: short stacking energy: -157.874 Base-Backbone interact. energy: -1.117 local terms energy: -193.302519 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -443.044808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.044808 (E_RNA) where: Base-Base interactions energy: -270.632 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.237 local terms energy: -172.175341 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -382.301691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.301691 (E_RNA) where: Base-Base interactions energy: -227.974 where: short stacking energy: -117.382 Base-Backbone interact. energy: -3.377 local terms energy: -150.950840 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -234.874592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874592 (E_RNA) where: Base-Base interactions energy: -94.411 where: short stacking energy: -58.060 Base-Backbone interact. energy: -0.629 local terms energy: -139.834091 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -4.307 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -266.529807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.529807 (E_RNA) where: Base-Base interactions energy: -128.849 where: short stacking energy: -68.238 Base-Backbone interact. energy: 2.443 local terms energy: -140.123286 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -18.833 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -205.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.092384 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -38.651 Base-Backbone interact. energy: 0.389 local terms energy: -135.117699 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: 12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -770.509127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.509127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.509127 (E_RNA) where: Base-Base interactions energy: -519.654 where: short stacking energy: -228.840 Base-Backbone interact. energy: -2.842 local terms energy: -248.013663 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -794.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.439272 (E_RNA) where: Base-Base interactions energy: -536.553 where: short stacking energy: -233.591 Base-Backbone interact. energy: -1.765 local terms energy: -256.120441 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -703.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587903 (E_RNA) where: Base-Base interactions energy: -469.028 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.184 local terms energy: -234.376430 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -646.742929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.742929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.742929 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -207.263 Base-Backbone interact. energy: 0.400 local terms energy: -213.535648 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -58.218 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -569.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375517 (E_RNA) where: Base-Base interactions energy: -363.896 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.958 local terms energy: -204.521449 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -465.921003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921003 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -133.420 Base-Backbone interact. energy: -1.107 local terms energy: -188.896325 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -360.264615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.264615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264615 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -108.206 Base-Backbone interact. energy: 0.159 local terms energy: -171.357175 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -297.081826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081826 (E_RNA) where: Base-Base interactions energy: -146.968 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.448 local terms energy: -149.665526 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -216.376305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376305 (E_RNA) where: Base-Base interactions energy: -85.086 where: short stacking energy: -60.135 Base-Backbone interact. energy: -3.125 local terms energy: -128.165590 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -214.847797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.847797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.847797 (E_RNA) where: Base-Base interactions energy: -88.725 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.563 local terms energy: -125.559648 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -15.452 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -800.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.939804 (E_RNA) where: Base-Base interactions energy: -544.298 where: short stacking energy: -239.352 Base-Backbone interact. energy: -2.384 local terms energy: -254.258162 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -748.434630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.434630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.434630 (E_RNA) where: Base-Base interactions energy: -498.908 where: short stacking energy: -218.961 Base-Backbone interact. energy: -1.658 local terms energy: -247.868458 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -710.151447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.151447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.151447 (E_RNA) where: Base-Base interactions energy: -478.628 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.059 local terms energy: -231.465048 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -642.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.179299 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.731 local terms energy: -229.768288 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -55.696 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -530.200269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200269 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -163.603 Base-Backbone interact. energy: -1.235 local terms energy: -194.505368 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.716 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -407.239998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.239998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.239998 (E_RNA) where: Base-Base interactions energy: -224.277 where: short stacking energy: -103.949 Base-Backbone interact. energy: 0.958 local terms energy: -183.921021 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -385.253387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.253387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.253387 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.624 local terms energy: -156.194446 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -19.391 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -282.650019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.650019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.650019 (E_RNA) where: Base-Base interactions energy: -145.906 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.485 local terms energy: -136.259580 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -239.518629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.518629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.518629 (E_RNA) where: Base-Base interactions energy: -106.224 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.873 local terms energy: -132.421480 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: 2.128 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -187.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.862507 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -54.444 Base-Backbone interact. energy: -0.474 local terms energy: -132.312400 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -816.181755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.181755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.181755 (E_RNA) where: Base-Base interactions energy: -543.723 where: short stacking energy: -234.031 Base-Backbone interact. energy: -1.134 local terms energy: -271.324563 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -758.366608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.366608 (E_RNA) where: Base-Base interactions energy: -511.742 where: short stacking energy: -234.508 Base-Backbone interact. energy: -1.549 local terms energy: -245.075722 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -74.014 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -707.890675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.890675 (E_RNA) where: Base-Base interactions energy: -466.037 where: short stacking energy: -205.974 Base-Backbone interact. energy: -1.378 local terms energy: -240.475972 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -70.082 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -618.565481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565481 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.875 local terms energy: -214.711655 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -571.106721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106721 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.280 local terms energy: -216.003164 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -400.907807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.907807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.907807 (E_RNA) where: Base-Base interactions energy: -215.653 where: short stacking energy: -121.200 Base-Backbone interact. energy: -1.394 local terms energy: -183.861029 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -28.685 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: 271 Temperature: 1.200000 Total energy: -389.499479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.499479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499479 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.179 local terms energy: -168.067713 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -20.658 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -296.081591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.081591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.081591 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.465 local terms energy: -156.826781 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -18.213 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -217.395594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395594 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.222 local terms energy: -138.316860 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -212.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.055799 (E_RNA) where: Base-Base interactions energy: -90.286 where: short stacking energy: -72.225 Base-Backbone interact. energy: 0.188 local terms energy: -121.957514 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -798.303680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.303680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.303680 (E_RNA) where: Base-Base interactions energy: -541.132 where: short stacking energy: -232.565 Base-Backbone interact. energy: -0.840 local terms energy: -256.332326 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -80.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -740.777052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.777052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.777052 (E_RNA) where: Base-Base interactions energy: -487.709 where: short stacking energy: -207.897 Base-Backbone interact. energy: -2.214 local terms energy: -250.854212 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -707.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.362711 (E_RNA) where: Base-Base interactions energy: -476.808 where: short stacking energy: -217.984 Base-Backbone interact. energy: -1.437 local terms energy: -229.117866 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -66.733 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -613.429064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429064 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -183.198 Base-Backbone interact. energy: -0.049 local terms energy: -220.452034 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.554696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554696 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -183.074 Base-Backbone interact. energy: -1.037 local terms energy: -210.044338 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -366.742860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.742860 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -101.214 Base-Backbone interact. energy: 2.131 local terms energy: -169.634808 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -18.250 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: 272 Temperature: 1.200000 Total energy: -341.152458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.152458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.152458 (E_RNA) where: Base-Base interactions energy: -178.001 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.252 local terms energy: -162.900232 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -358.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.744784 (E_RNA) where: Base-Base interactions energy: -213.642 where: short stacking energy: -110.019 Base-Backbone interact. energy: -2.457 local terms energy: -142.645600 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -208.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.816985 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.542 local terms energy: -135.407298 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -13.451 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -180.705342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.705342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.705342 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -35.456 Base-Backbone interact. energy: 1.880 local terms energy: -141.446119 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: 7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -812.432308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.432308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.432308 (E_RNA) where: Base-Base interactions energy: -549.377 where: short stacking energy: -229.880 Base-Backbone interact. energy: -1.627 local terms energy: -261.428717 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -81.837 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -759.773256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.773256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.773256 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.967 local terms energy: -246.245625 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -727.864431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.864431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.864431 (E_RNA) where: Base-Base interactions energy: -477.224 where: short stacking energy: -211.727 Base-Backbone interact. energy: -0.029 local terms energy: -250.610720 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -70.328 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: 273 Temperature: 1.050000 Total energy: -632.581091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.581091 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.385 local terms energy: -232.301719 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -628.207577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.207577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.207577 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -213.024 Base-Backbone interact. energy: -0.757 local terms energy: -208.282770 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -376.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.666711 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -112.734 Base-Backbone interact. energy: 2.509 local terms energy: -178.514475 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -331.368499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.368499 (E_RNA) where: Base-Base interactions energy: -173.829 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.195 local terms energy: -157.345178 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -355.518064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518064 (E_RNA) where: Base-Base interactions energy: -189.487 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.209 local terms energy: -165.822184 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -214.737928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.737928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737928 (E_RNA) where: Base-Base interactions energy: -85.659 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.958 local terms energy: -128.120520 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: 4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -203.334371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334371 (E_RNA) where: Base-Base interactions energy: -77.190 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.954 local terms energy: -125.190772 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -816.337425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.337425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.337425 (E_RNA) where: Base-Base interactions energy: -548.280 where: short stacking energy: -238.998 Base-Backbone interact. energy: -0.406 local terms energy: -267.650729 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -80.671 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -765.247446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.247446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.247446 (E_RNA) where: Base-Base interactions energy: -506.312 where: short stacking energy: -228.274 Base-Backbone interact. energy: 0.628 local terms energy: -259.563729 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -719.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.355184 (E_RNA) where: Base-Base interactions energy: -482.376 where: short stacking energy: -205.778 Base-Backbone interact. energy: -0.708 local terms energy: -236.271117 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -663.826081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.826081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.826081 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -196.805 Base-Backbone interact. energy: -0.170 local terms energy: -233.258985 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -613.205332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.205332 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.872 local terms energy: -218.779171 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -372.375057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.375057 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -102.018 Base-Backbone interact. energy: -1.687 local terms energy: -174.944420 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -327.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652719 (E_RNA) where: Base-Base interactions energy: -169.855 where: short stacking energy: -91.818 Base-Backbone interact. energy: -1.012 local terms energy: -156.785487 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -369.165166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.165166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.165166 (E_RNA) where: Base-Base interactions energy: -211.797 where: short stacking energy: -115.772 Base-Backbone interact. energy: 2.970 local terms energy: -160.338109 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -202.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816616 (E_RNA) where: Base-Base interactions energy: -82.631 where: short stacking energy: -51.085 Base-Backbone interact. energy: -1.360 local terms energy: -118.825959 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: 12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -191.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.185955 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.639 local terms energy: -119.375091 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -818.715586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.715586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.715586 (E_RNA) where: Base-Base interactions energy: -553.767 where: short stacking energy: -242.205 Base-Backbone interact. energy: -1.222 local terms energy: -263.725939 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -80.559 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -746.581208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.581208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.581208 (E_RNA) where: Base-Base interactions energy: -497.409 where: short stacking energy: -203.401 Base-Backbone interact. energy: -2.013 local terms energy: -247.159181 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -712.847371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.847371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.847371 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -214.634 Base-Backbone interact. energy: -1.055 local terms energy: -234.451571 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -673.435521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.435521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.435521 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -196.791 Base-Backbone interact. energy: -1.054 local terms energy: -230.359361 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -608.234889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234889 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -204.665 Base-Backbone interact. energy: -0.058 local terms energy: -206.197180 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -53.464 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -325.579981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.579981 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -89.084 Base-Backbone interact. energy: 0.232 local terms energy: -174.881172 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -350.930812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.930812 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -119.503 Base-Backbone interact. energy: 0.325 local terms energy: -145.584174 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -288.086277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.086277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.086277 (E_RNA) where: Base-Base interactions energy: -141.045 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.460 local terms energy: -146.581345 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.050 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -207.071700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.071700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.071700 (E_RNA) where: Base-Base interactions energy: -83.953 where: short stacking energy: -55.507 Base-Backbone interact. energy: -1.164 local terms energy: -121.954828 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -14.757 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -187.128313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.128313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.128313 (E_RNA) where: Base-Base interactions energy: -64.795 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.998 local terms energy: -121.335546 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -775.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.638846 (E_RNA) where: Base-Base interactions energy: -526.781 where: short stacking energy: -221.226 Base-Backbone interact. energy: 0.577 local terms energy: -249.434743 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -802.130721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.130721 (E_RNA) where: Base-Base interactions energy: -550.264 where: short stacking energy: -235.531 Base-Backbone interact. energy: -0.150 local terms energy: -251.716681 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -684.252640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.252640 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -200.646 Base-Backbone interact. energy: -0.537 local terms energy: -217.485354 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -59.778 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -685.775245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.775245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.775245 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -198.241 Base-Backbone interact. energy: -0.196 local terms energy: -235.908020 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -71.318 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -608.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089153 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -178.298 Base-Backbone interact. energy: 1.882 local terms energy: -208.478658 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -353.230053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.230053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.230053 (E_RNA) where: Base-Base interactions energy: -187.500 where: short stacking energy: -116.661 Base-Backbone interact. energy: 1.633 local terms energy: -167.362428 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -18.791 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -314.716725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.716725 (E_RNA) where: Base-Base interactions energy: -154.597 where: short stacking energy: -101.960 Base-Backbone interact. energy: 1.066 local terms energy: -161.186459 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -343.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.348013 (E_RNA) where: Base-Base interactions energy: -194.770 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.222 local terms energy: -148.356678 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -11.673 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -224.651404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.651404 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.679 local terms energy: -125.427737 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -16.711 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -198.713552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.713552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.713552 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.157 local terms energy: -111.617801 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -756.583771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.583771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.583771 (E_RNA) where: Base-Base interactions energy: -507.541 where: short stacking energy: -212.386 Base-Backbone interact. energy: -1.070 local terms energy: -247.972711 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -75.636 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: 277 Temperature: 0.950000 Total energy: -792.687063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.687063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.687063 (E_RNA) where: Base-Base interactions energy: -533.201 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.907 local terms energy: -258.578861 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -701.361526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.361526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.361526 (E_RNA) where: Base-Base interactions energy: -462.585 where: short stacking energy: -214.904 Base-Backbone interact. energy: -0.831 local terms energy: -237.944916 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -677.657296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.657296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.657296 (E_RNA) where: Base-Base interactions energy: -466.062 where: short stacking energy: -199.750 Base-Backbone interact. energy: -1.418 local terms energy: -210.177049 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -63.386 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -609.242520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242520 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.287 local terms energy: -204.018474 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -370.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.188821 (E_RNA) where: Base-Base interactions energy: -197.755 where: short stacking energy: -132.346 Base-Backbone interact. energy: 0.851 local terms energy: -173.285539 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -358.390153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390153 (E_RNA) where: Base-Base interactions energy: -205.423 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.316 local terms energy: -152.651527 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -349.559055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.559055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.559055 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.812 local terms energy: -168.476964 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -211.717542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.717542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.717542 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -65.884 Base-Backbone interact. energy: 0.627 local terms energy: -143.596479 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -18.617 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -183.395305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.395305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.395305 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -56.569 Base-Backbone interact. energy: 0.415 local terms energy: -117.155058 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: 11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -802.611227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.611227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.611227 (E_RNA) where: Base-Base interactions energy: -540.434 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.593 local terms energy: -261.583937 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -740.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.009137 (E_RNA) where: Base-Base interactions energy: -507.697 where: short stacking energy: -219.046 Base-Backbone interact. energy: -0.779 local terms energy: -231.533391 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -740.054890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054890 (E_RNA) where: Base-Base interactions energy: -494.180 where: short stacking energy: -222.121 Base-Backbone interact. energy: -2.094 local terms energy: -243.780690 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -73.080 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -685.538373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.538373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.538373 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.613 local terms energy: -238.383088 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -73.671 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -629.752308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.752308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.752308 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.945 local terms energy: -224.607932 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -362.023715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.023715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.023715 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.216 local terms energy: -167.253120 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -381.690895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690895 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -108.879 Base-Backbone interact. energy: -1.371 local terms energy: -163.596799 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -344.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.420961 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.244 local terms energy: -161.297395 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -206.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157100 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -59.317 Base-Backbone interact. energy: -2.201 local terms energy: -125.663101 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -194.363247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.363247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.363247 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -50.194 Base-Backbone interact. energy: -0.565 local terms energy: -131.989719 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.419 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -809.320724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.320724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.320724 (E_RNA) where: Base-Base interactions energy: -556.770 where: short stacking energy: -241.700 Base-Backbone interact. energy: -0.527 local terms energy: -252.023354 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -778.509131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.509131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.509131 (E_RNA) where: Base-Base interactions energy: -515.076 where: short stacking energy: -221.385 Base-Backbone interact. energy: -1.365 local terms energy: -262.068392 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -79.716 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -740.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.100414 (E_RNA) where: Base-Base interactions energy: -480.225 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.786 local terms energy: -259.089517 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -73.468 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -645.365083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.365083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.365083 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -187.352 Base-Backbone interact. energy: 0.485 local terms energy: -226.654684 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -623.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151599 (E_RNA) where: Base-Base interactions energy: -399.479 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.244 local terms energy: -223.428842 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -58.160 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -372.833306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.833306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.833306 (E_RNA) where: Base-Base interactions energy: -175.007 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.253 local terms energy: -197.573074 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -384.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.576032 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -106.235 Base-Backbone interact. energy: -1.116 local terms energy: -167.341818 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -360.365283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.365283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.365283 (E_RNA) where: Base-Base interactions energy: -203.516 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.213 local terms energy: -156.637026 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -245.661435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661435 (E_RNA) where: Base-Base interactions energy: -108.210 where: short stacking energy: -74.297 Base-Backbone interact. energy: -1.049 local terms energy: -136.401936 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -20.737 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -199.711694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.711694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.711694 (E_RNA) where: Base-Base interactions energy: -74.548 where: short stacking energy: -68.596 Base-Backbone interact. energy: -1.550 local terms energy: -123.614044 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: 6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -797.745004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.745004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.745004 (E_RNA) where: Base-Base interactions energy: -537.850 where: short stacking energy: -221.400 Base-Backbone interact. energy: -1.042 local terms energy: -258.852717 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -75.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -780.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.988309 (E_RNA) where: Base-Base interactions energy: -527.817 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.859 local terms energy: -252.312364 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -744.065948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.065948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065948 (E_RNA) where: Base-Base interactions energy: -504.694 where: short stacking energy: -213.446 Base-Backbone interact. energy: 1.660 local terms energy: -241.031984 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -694.022107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.022107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.022107 (E_RNA) where: Base-Base interactions energy: -454.076 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.066 local terms energy: -239.880471 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -610.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.879545 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -181.319 Base-Backbone interact. energy: -3.152 local terms energy: -201.846874 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -374.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964374 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -100.836 Base-Backbone interact. energy: 0.536 local terms energy: -184.139011 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -390.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117832 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -103.292 Base-Backbone interact. energy: 3.280 local terms energy: -166.225844 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -342.953590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.953590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.953590 (E_RNA) where: Base-Base interactions energy: -177.568 where: short stacking energy: -85.239 Base-Backbone interact. energy: -1.095 local terms energy: -164.290460 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -210.945560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.945560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.945560 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -33.144 Base-Backbone interact. energy: -1.257 local terms energy: -151.400471 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: 7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -181.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.813642 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.601 local terms energy: -110.483587 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: 21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -809.529817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.529817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.529817 (E_RNA) where: Base-Base interactions energy: -541.820 where: short stacking energy: -243.137 Base-Backbone interact. energy: -0.149 local terms energy: -267.560488 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -780.332080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.332080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.332080 (E_RNA) where: Base-Base interactions energy: -530.513 where: short stacking energy: -220.844 Base-Backbone interact. energy: -0.382 local terms energy: -249.437411 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -75.885 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -729.795159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.795159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.795159 (E_RNA) where: Base-Base interactions energy: -501.185 where: short stacking energy: -213.890 Base-Backbone interact. energy: -0.932 local terms energy: -227.678709 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -683.473476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.473476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.473476 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -206.136 Base-Backbone interact. energy: -0.526 local terms energy: -244.429448 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -621.988821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.988821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.988821 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -192.518 Base-Backbone interact. energy: -0.700 local terms energy: -214.456016 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -62.289 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -383.106602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.106602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.106602 (E_RNA) where: Base-Base interactions energy: -215.251 where: short stacking energy: -129.744 Base-Backbone interact. energy: -1.273 local terms energy: -166.582753 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -370.912674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.912674 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -99.447 Base-Backbone interact. energy: -1.098 local terms energy: -172.012208 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -13.773 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -299.241441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241441 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -82.719 Base-Backbone interact. energy: -0.116 local terms energy: -153.753645 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -223.914207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914207 (E_RNA) where: Base-Base interactions energy: -77.653 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.616 local terms energy: -145.645393 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -213.287130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.287130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.287130 (E_RNA) where: Base-Base interactions energy: -72.013 where: short stacking energy: -52.119 Base-Backbone interact. energy: -1.223 local terms energy: -140.050334 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.054 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -804.101636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.101636 (E_RNA) where: Base-Base interactions energy: -547.035 where: short stacking energy: -229.954 Base-Backbone interact. energy: 1.875 local terms energy: -258.942233 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -773.022255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.022255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.022255 (E_RNA) where: Base-Base interactions energy: -529.774 where: short stacking energy: -218.075 Base-Backbone interact. energy: -0.548 local terms energy: -242.700689 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -695.032681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.032681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.032681 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -211.767 Base-Backbone interact. energy: -0.165 local terms energy: -238.497096 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -67.701 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -727.809812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.809812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.809812 (E_RNA) where: Base-Base interactions energy: -483.476 where: short stacking energy: -221.452 Base-Backbone interact. energy: 0.825 local terms energy: -245.158056 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -646.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.554821 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -200.790 Base-Backbone interact. energy: 0.766 local terms energy: -210.442917 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -66.298 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -387.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.311609 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -126.209 Base-Backbone interact. energy: -1.866 local terms energy: -170.494655 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -373.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.301200 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -102.531 Base-Backbone interact. energy: 0.494 local terms energy: -164.234440 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -320.665308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.665308 (E_RNA) where: Base-Base interactions energy: -178.828 where: short stacking energy: -72.383 Base-Backbone interact. energy: -1.536 local terms energy: -140.301405 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: 3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -199.726580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.726580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.726580 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -51.513 Base-Backbone interact. energy: 1.143 local terms energy: -138.466140 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -182.767510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.767510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.767510 (E_RNA) where: Base-Base interactions energy: -62.916 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.710 local terms energy: -119.142051 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: 4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -794.383231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.383231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.383231 (E_RNA) where: Base-Base interactions energy: -540.647 where: short stacking energy: -230.856 Base-Backbone interact. energy: 1.166 local terms energy: -254.902068 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -78.150 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -788.615172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.615172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.615172 (E_RNA) where: Base-Base interactions energy: -546.238 where: short stacking energy: -226.081 Base-Backbone interact. energy: -0.619 local terms energy: -241.758295 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -700.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.634388 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -207.006 Base-Backbone interact. energy: -0.197 local terms energy: -232.179451 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -726.685345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.685345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.685345 (E_RNA) where: Base-Base interactions energy: -487.600 where: short stacking energy: -214.137 Base-Backbone interact. energy: -1.907 local terms energy: -237.178344 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -70.631 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -630.473618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.473618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.473618 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -199.676 Base-Backbone interact. energy: 0.779 local terms energy: -207.904507 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -413.281366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.281366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.281366 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.787 local terms energy: -177.453577 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -421.210581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.210581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.210581 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -126.020 Base-Backbone interact. energy: 1.274 local terms energy: -168.540529 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -332.143962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143962 (E_RNA) where: Base-Base interactions energy: -169.164 where: short stacking energy: -75.356 Base-Backbone interact. energy: 1.068 local terms energy: -164.047595 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -7.858 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -230.873290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.873290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.873290 (E_RNA) where: Base-Base interactions energy: -93.563 where: short stacking energy: -57.362 Base-Backbone interact. energy: 0.672 local terms energy: -137.982159 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.826 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -201.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.043992 (E_RNA) where: Base-Base interactions energy: -82.804 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.048 local terms energy: -118.192010 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -797.665588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.665588 (E_RNA) where: Base-Base interactions energy: -539.826 where: short stacking energy: -230.010 Base-Backbone interact. energy: -0.857 local terms energy: -256.983012 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -769.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.688040 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -244.622 Base-Backbone interact. energy: -0.226 local terms energy: -240.240277 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -75.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -746.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.922964 (E_RNA) where: Base-Base interactions energy: -520.768 where: short stacking energy: -224.093 Base-Backbone interact. energy: -0.558 local terms energy: -225.597522 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -74.660 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -687.627608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.627608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.627608 (E_RNA) where: Base-Base interactions energy: -450.983 where: short stacking energy: -204.685 Base-Backbone interact. energy: -1.310 local terms energy: -235.334289 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -68.124 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -632.345362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.345362 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -172.811 Base-Backbone interact. energy: -1.852 local terms energy: -214.122482 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -50.902 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: 284 Temperature: 1.150000 Total energy: -364.694898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.694898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.694898 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.674 local terms energy: -148.606794 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -379.711609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.711609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.711609 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -100.055 Base-Backbone interact. energy: -0.480 local terms energy: -181.350940 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -14.808 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: 284 Temperature: 1.250000 Total energy: -301.973825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.973825 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.737 local terms energy: -137.564976 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -22.002 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -251.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.267063 (E_RNA) where: Base-Base interactions energy: -130.959 where: short stacking energy: -72.010 Base-Backbone interact. energy: -1.085 local terms energy: -119.223680 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -195.854812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854812 (E_RNA) where: Base-Base interactions energy: -60.701 where: short stacking energy: -51.031 Base-Backbone interact. energy: 3.313 local terms energy: -138.466780 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -5.719 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -798.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.716996 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -238.980 Base-Backbone interact. energy: -1.240 local terms energy: -247.222875 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -75.759 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -766.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.872660 (E_RNA) where: Base-Base interactions energy: -518.450 where: short stacking energy: -224.878 Base-Backbone interact. energy: -0.550 local terms energy: -247.872982 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -79.117 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: 285 Temperature: 1.000000 Total energy: -709.714018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.714018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.714018 (E_RNA) where: Base-Base interactions energy: -474.599 where: short stacking energy: -210.136 Base-Backbone interact. energy: 1.877 local terms energy: -236.991334 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -670.412550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.412550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.412550 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -212.454 Base-Backbone interact. energy: -0.840 local terms energy: -230.374041 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.654569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654569 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.608 local terms energy: -203.347586 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -378.962682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.962682 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -121.969 Base-Backbone interact. energy: -1.891 local terms energy: -159.514914 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -331.598776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.598776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.598776 (E_RNA) where: Base-Base interactions energy: -170.350 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.659 local terms energy: -160.589884 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -292.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.706485 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -75.116 Base-Backbone interact. energy: 0.330 local terms energy: -152.040713 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -250.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.052168 (E_RNA) where: Base-Base interactions energy: -114.058 where: short stacking energy: -63.402 Base-Backbone interact. energy: 1.550 local terms energy: -137.543511 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -18.592 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -199.816248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.816248 (E_RNA) where: Base-Base interactions energy: -53.803 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.471 local terms energy: -145.542417 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -801.406573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406573 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -237.169 Base-Backbone interact. energy: -1.084 local terms energy: -260.716852 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -774.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.877019 (E_RNA) where: Base-Base interactions energy: -531.307 where: short stacking energy: -234.435 Base-Backbone interact. energy: -1.035 local terms energy: -242.534255 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -716.388408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.388408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.388408 (E_RNA) where: Base-Base interactions energy: -487.435 where: short stacking energy: -205.274 Base-Backbone interact. energy: 0.489 local terms energy: -229.442200 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -671.409604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.409604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.409604 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -215.168 Base-Backbone interact. energy: -1.812 local terms energy: -226.930791 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -68.308 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -607.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002536 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -193.596 Base-Backbone interact. energy: -1.402 local terms energy: -210.187163 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -55.571 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -412.586970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.586970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.586970 (E_RNA) where: Base-Base interactions energy: -230.991 where: short stacking energy: -120.587 Base-Backbone interact. energy: 0.074 local terms energy: -181.670170 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -24.701 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -351.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819921 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -102.747 Base-Backbone interact. energy: 4.587 local terms energy: -157.052288 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -376.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468298 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -104.492 Base-Backbone interact. energy: 3.001 local terms energy: -182.815901 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -228.028321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028321 (E_RNA) where: Base-Base interactions energy: -78.966 where: short stacking energy: -63.563 Base-Backbone interact. energy: -1.650 local terms energy: -147.412899 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -191.048601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.048601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.048601 (E_RNA) where: Base-Base interactions energy: -68.742 where: short stacking energy: -46.395 Base-Backbone interact. energy: 0.319 local terms energy: -122.625162 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: 5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -806.370893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.370893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.370893 (E_RNA) where: Base-Base interactions energy: -547.673 where: short stacking energy: -240.204 Base-Backbone interact. energy: -0.774 local terms energy: -257.924076 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -777.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.220050 (E_RNA) where: Base-Base interactions energy: -520.758 where: short stacking energy: -229.423 Base-Backbone interact. energy: -0.394 local terms energy: -256.068145 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -75.293 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -734.495168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.495168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.495168 (E_RNA) where: Base-Base interactions energy: -484.754 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.951 local terms energy: -248.790040 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -627.568509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.568509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.568509 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -179.665 Base-Backbone interact. energy: -1.812 local terms energy: -219.614429 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -54.145 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -652.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.212258 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -209.169 Base-Backbone interact. energy: 0.277 local terms energy: -223.448816 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -418.981086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.981086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.981086 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.983 local terms energy: -174.096627 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -354.001376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.001376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.001376 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -97.910 Base-Backbone interact. energy: 1.329 local terms energy: -164.278192 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -348.283932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.283932 (E_RNA) where: Base-Base interactions energy: -188.593 where: short stacking energy: -93.573 Base-Backbone interact. energy: 0.756 local terms energy: -160.446801 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -228.982283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.982283 (E_RNA) where: Base-Base interactions energy: -99.104 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.928 local terms energy: -128.950456 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: 8.130 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -216.894800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894800 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.941 local terms energy: -130.335708 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -806.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.920803 (E_RNA) where: Base-Base interactions energy: -552.146 where: short stacking energy: -232.578 Base-Backbone interact. energy: -0.515 local terms energy: -254.260067 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -78.233 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -753.393973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.393973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.393973 (E_RNA) where: Base-Base interactions energy: -505.786 where: short stacking energy: -217.703 Base-Backbone interact. energy: -1.160 local terms energy: -246.448056 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -67.916 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -710.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.334017 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -214.310 Base-Backbone interact. energy: -0.401 local terms energy: -233.853721 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -646.461587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.461587 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.843 local terms energy: -215.912088 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -58.134 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: 288 Temperature: 1.100000 Total energy: -662.541761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.541761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.541761 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -198.594 Base-Backbone interact. energy: -0.397 local terms energy: -219.198944 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -65.432 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: 288 Temperature: 1.150000 Total energy: -446.453921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.453921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.453921 (E_RNA) where: Base-Base interactions energy: -250.876 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.492 local terms energy: -195.086082 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -375.506487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506487 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.097 local terms energy: -170.406796 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -348.563656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563656 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.878 local terms energy: -143.660186 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -12.208 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -206.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.882184 (E_RNA) where: Base-Base interactions energy: -60.299 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.712 local terms energy: -145.871054 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -181.856093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.856093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.856093 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -49.208 Base-Backbone interact. energy: -0.807 local terms energy: -114.653676 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: 17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -805.007778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.007778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.007778 (E_RNA) where: Base-Base interactions energy: -540.213 where: short stacking energy: -233.657 Base-Backbone interact. energy: -0.663 local terms energy: -264.132549 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -75.939 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -767.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.682850 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -228.698 Base-Backbone interact. energy: 0.742 local terms energy: -242.785906 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -769.602468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.602468 (E_RNA) where: Base-Base interactions energy: -527.808 where: short stacking energy: -208.598 Base-Backbone interact. energy: -0.374 local terms energy: -241.420539 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -66.339 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -615.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.489203 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -184.563 Base-Backbone interact. energy: 0.285 local terms energy: -199.825602 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -648.348635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.348635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.348635 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.418 local terms energy: -207.531490 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -421.724709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724709 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -117.085 Base-Backbone interact. energy: -1.475 local terms energy: -171.261704 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.685 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: 289 Temperature: 1.200000 Total energy: -390.998743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998743 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.256 local terms energy: -174.706473 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -26.562 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -299.961328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.961328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.961328 (E_RNA) where: Base-Base interactions energy: -145.171 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.746 local terms energy: -154.044608 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -207.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087614 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -51.483 Base-Backbone interact. energy: -0.934 local terms energy: -151.065016 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -195.391690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391690 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.866 local terms energy: -115.780571 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -9.287 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -805.995421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.995421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.995421 (E_RNA) where: Base-Base interactions energy: -543.469 where: short stacking energy: -233.474 Base-Backbone interact. energy: -0.975 local terms energy: -261.551287 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -80.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -742.987743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.987743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987743 (E_RNA) where: Base-Base interactions energy: -513.130 where: short stacking energy: -215.697 Base-Backbone interact. energy: -0.690 local terms energy: -229.167764 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -64.676 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -744.372075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.372075 (E_RNA) where: Base-Base interactions energy: -498.684 where: short stacking energy: -221.480 Base-Backbone interact. energy: -1.088 local terms energy: -244.600884 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -616.446276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.446276 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.604 local terms energy: -215.839269 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -52.370 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -666.089866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.089866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.089866 (E_RNA) where: Base-Base interactions energy: -456.400 where: short stacking energy: -192.571 Base-Backbone interact. energy: 1.970 local terms energy: -211.659358 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -65.319 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -408.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375494 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -126.812 Base-Backbone interact. energy: 0.796 local terms energy: -164.249390 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -360.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138634 (E_RNA) where: Base-Base interactions energy: -201.164 where: short stacking energy: -109.440 Base-Backbone interact. energy: -0.453 local terms energy: -158.520841 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -20.065 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -270.007936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007936 (E_RNA) where: Base-Base interactions energy: -132.148 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.949 local terms energy: -136.911033 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -209.244373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.244373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.244373 (E_RNA) where: Base-Base interactions energy: -82.317 where: short stacking energy: -62.327 Base-Backbone interact. energy: 2.226 local terms energy: -129.153386 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: 6.306 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -191.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.584626 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -56.750 Base-Backbone interact. energy: 0.511 local terms energy: -127.707617 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -803.465727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.465727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.465727 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -229.112 Base-Backbone interact. energy: -1.306 local terms energy: -270.877302 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -741.361269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.361269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361269 (E_RNA) where: Base-Base interactions energy: -505.660 where: short stacking energy: -223.201 Base-Backbone interact. energy: -0.360 local terms energy: -235.340807 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -735.107964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.107964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.107964 (E_RNA) where: Base-Base interactions energy: -508.492 where: short stacking energy: -217.442 Base-Backbone interact. energy: -0.823 local terms energy: -225.792890 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -73.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -692.419714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.419714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.419714 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -213.357 Base-Backbone interact. energy: -1.242 local terms energy: -237.891098 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -67.200 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -599.526972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526972 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -180.846 Base-Backbone interact. energy: 0.841 local terms energy: -215.794351 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -50.595 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -405.329036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.329036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.329036 (E_RNA) where: Base-Base interactions energy: -216.781 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.558 local terms energy: -186.989647 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -388.074114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074114 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.762 local terms energy: -159.903563 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -297.270815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.270815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270815 (E_RNA) where: Base-Base interactions energy: -146.381 where: short stacking energy: -85.758 Base-Backbone interact. energy: -1.782 local terms energy: -149.108120 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -7.585 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -218.452522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.452522 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -72.337 Base-Backbone interact. energy: 0.921 local terms energy: -145.099017 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -189.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.184304 (E_RNA) where: Base-Base interactions energy: -63.694 where: short stacking energy: -54.277 Base-Backbone interact. energy: 2.943 local terms energy: -128.433603 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -27.474 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -804.877744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.877744 (E_RNA) where: Base-Base interactions energy: -540.750 where: short stacking energy: -233.315 Base-Backbone interact. energy: -0.311 local terms energy: -263.816956 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -753.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.555044 (E_RNA) where: Base-Base interactions energy: -508.807 where: short stacking energy: -216.420 Base-Backbone interact. energy: 0.624 local terms energy: -245.372408 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -68.503 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -736.984021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.984021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.984021 (E_RNA) where: Base-Base interactions energy: -513.682 where: short stacking energy: -222.234 Base-Backbone interact. energy: -0.376 local terms energy: -222.925802 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -72.218 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -656.403039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.403039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.403039 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -203.002 Base-Backbone interact. energy: 0.680 local terms energy: -236.748358 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -68.543 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -598.948664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948664 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.395 local terms energy: -222.551772 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -391.908139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.908139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908139 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -125.268 Base-Backbone interact. energy: 4.890 local terms energy: -170.218340 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -22.583 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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -306.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.123300 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -86.824 Base-Backbone interact. energy: 3.078 local terms energy: -172.031603 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -361.731895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.731895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.731895 (E_RNA) where: Base-Base interactions energy: -208.947 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.500 local terms energy: -152.284627 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -17.260 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -211.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460202 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -70.061 Base-Backbone interact. energy: 1.814 local terms energy: -136.999439 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -30.456 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -185.369760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.369760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.369760 (E_RNA) where: Base-Base interactions energy: -54.168 where: short stacking energy: -52.235 Base-Backbone interact. energy: 0.652 local terms energy: -131.854060 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -820.984492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.984492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.984492 (E_RNA) where: Base-Base interactions energy: -546.970 where: short stacking energy: -237.419 Base-Backbone interact. energy: -0.823 local terms energy: -273.191490 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -762.846878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.846878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.846878 (E_RNA) where: Base-Base interactions energy: -507.094 where: short stacking energy: -224.874 Base-Backbone interact. energy: -1.834 local terms energy: -253.918856 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -727.444634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.444634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.444634 (E_RNA) where: Base-Base interactions energy: -509.419 where: short stacking energy: -217.869 Base-Backbone interact. energy: -0.511 local terms energy: -217.514590 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -69.768 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -696.485247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.485247 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -213.688 Base-Backbone interact. energy: -1.221 local terms energy: -253.100382 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -69.508 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.761342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761342 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.226 local terms energy: -206.688280 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.472 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -435.208810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.208810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.208810 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -123.577 Base-Backbone interact. energy: -2.624 local terms energy: -180.301227 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -304.879566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879566 (E_RNA) where: Base-Base interactions energy: -143.748 where: short stacking energy: -95.866 Base-Backbone interact. energy: -2.074 local terms energy: -159.057533 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -374.403219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.403219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.403219 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -113.488 Base-Backbone interact. energy: -3.511 local terms energy: -143.515206 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -218.821052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.821052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.821052 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -66.459 Base-Backbone interact. energy: 2.185 local terms energy: -124.337863 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -193.826336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.826336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.826336 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -56.913 Base-Backbone interact. energy: 0.582 local terms energy: -118.736071 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -776.269432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.269432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.269432 (E_RNA) where: Base-Base interactions energy: -518.432 where: short stacking energy: -213.630 Base-Backbone interact. energy: -0.327 local terms energy: -257.510543 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -75.439 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -784.096276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.096276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.096276 (E_RNA) where: Base-Base interactions energy: -527.359 where: short stacking energy: -212.896 Base-Backbone interact. energy: -0.044 local terms energy: -256.693988 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -77.885 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -731.131560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.131560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.131560 (E_RNA) where: Base-Base interactions energy: -494.612 where: short stacking energy: -212.906 Base-Backbone interact. energy: -0.979 local terms energy: -235.540303 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -675.443762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.443762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.443762 (E_RNA) where: Base-Base interactions energy: -451.876 where: short stacking energy: -209.579 Base-Backbone interact. energy: -1.020 local terms energy: -222.547595 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -59.512 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -576.910933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910933 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -174.674 Base-Backbone interact. energy: -1.303 local terms energy: -205.162587 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -473.254289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.254289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.254289 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -125.010 Base-Backbone interact. energy: 2.274 local terms energy: -204.250967 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -385.346134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.346134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.346134 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -117.777 Base-Backbone interact. energy: -1.833 local terms energy: -153.160775 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -13.438 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -258.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.750036 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -83.472 Base-Backbone interact. energy: -2.847 local terms energy: -137.835849 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -195.073207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.073207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.073207 (E_RNA) where: Base-Base interactions energy: -70.414 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.752 local terms energy: -123.907245 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: 13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -198.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.745879 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -52.696 Base-Backbone interact. energy: 2.123 local terms energy: -127.529554 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -12.328 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -786.057460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.057460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.057460 (E_RNA) where: Base-Base interactions energy: -531.427 where: short stacking energy: -239.685 Base-Backbone interact. energy: -0.293 local terms energy: -254.336871 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -77.986 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -788.555822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.555822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.555822 (E_RNA) where: Base-Base interactions energy: -526.658 where: short stacking energy: -222.600 Base-Backbone interact. energy: -0.700 local terms energy: -261.197883 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -79.849 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -732.119100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.119100 (E_RNA) where: Base-Base interactions energy: -481.830 where: short stacking energy: -213.034 Base-Backbone interact. energy: -0.499 local terms energy: -249.789635 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -670.319187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.319187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.319187 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -199.042 Base-Backbone interact. energy: -2.710 local terms energy: -223.557807 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -619.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487203 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -198.931 Base-Backbone interact. energy: -0.255 local terms energy: -199.984784 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -55.399 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -448.754003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.754003 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -131.828 Base-Backbone interact. energy: -1.194 local terms energy: -188.555999 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -385.259325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.259325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.259325 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.610 local terms energy: -157.974462 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -22.616 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: 295 Temperature: 1.250000 Total energy: -232.152462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.152462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.152462 (E_RNA) where: Base-Base interactions energy: -107.047 where: short stacking energy: -50.486 Base-Backbone interact. energy: -1.694 local terms energy: -123.411931 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.824 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: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -215.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.545344 (E_RNA) where: Base-Base interactions energy: -81.791 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.487 local terms energy: -133.267572 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: 7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -193.640499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.640499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.640499 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -60.390 Base-Backbone interact. energy: -1.815 local terms energy: -120.042184 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: 8.706 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -794.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.007067 (E_RNA) where: Base-Base interactions energy: -529.442 where: short stacking energy: -248.543 Base-Backbone interact. energy: -0.007 local terms energy: -264.557659 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -785.897108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.897108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.897108 (E_RNA) where: Base-Base interactions energy: -533.991 where: short stacking energy: -235.188 Base-Backbone interact. energy: -1.262 local terms energy: -250.644685 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -732.907001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.907001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.907001 (E_RNA) where: Base-Base interactions energy: -487.160 where: short stacking energy: -216.629 Base-Backbone interact. energy: -1.048 local terms energy: -244.698504 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -72.603 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: 296 Temperature: 1.050000 Total energy: -642.227328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.227328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.227328 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -191.776 Base-Backbone interact. energy: -1.371 local terms energy: -211.233993 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -57.372 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -637.794557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.794557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.794557 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -191.115 Base-Backbone interact. energy: -0.604 local terms energy: -226.984441 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -438.842966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.842966 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -151.981 Base-Backbone interact. energy: 1.640 local terms energy: -176.846424 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -403.955985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.955985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.955985 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -111.143 Base-Backbone interact. energy: 0.436 local terms energy: -175.731997 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -272.009922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009922 (E_RNA) where: Base-Base interactions energy: -121.802 where: short stacking energy: -82.334 Base-Backbone interact. energy: 0.804 local terms energy: -151.012491 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -8.595 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: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -247.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.716641 (E_RNA) where: Base-Base interactions energy: -103.108 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.830 local terms energy: -143.778598 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: 0.462 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -199.939801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.939801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.939801 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.855 local terms energy: -133.855627 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 4.562 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -776.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.616914 (E_RNA) where: Base-Base interactions energy: -529.556 where: short stacking energy: -245.874 Base-Backbone interact. energy: -0.029 local terms energy: -247.031901 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -77.925 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -788.046850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.046850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.046850 (E_RNA) where: Base-Base interactions energy: -537.255 where: short stacking energy: -225.989 Base-Backbone interact. energy: -0.933 local terms energy: -249.858955 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -75.327 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: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -725.013745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.013745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.013745 (E_RNA) where: Base-Base interactions energy: -486.015 where: short stacking energy: -216.608 Base-Backbone interact. energy: -1.053 local terms energy: -237.945124 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -76.585 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -657.118753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.118753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.118753 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -199.479 Base-Backbone interact. energy: -1.359 local terms energy: -224.364655 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -655.735124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.735124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.735124 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -193.704 Base-Backbone interact. energy: -1.741 local terms energy: -214.018028 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -423.584446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.584446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.584446 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.763 local terms energy: -172.359178 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -21.313 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -408.405357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.405357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.405357 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -110.977 Base-Backbone interact. energy: -1.398 local terms energy: -146.472774 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -13.106 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -274.474697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.474697 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -80.830 Base-Backbone interact. energy: 2.080 local terms energy: -147.215009 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -213.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.061610 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.632 local terms energy: -138.815870 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -17.795 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -190.447586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.447586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.447586 (E_RNA) where: Base-Base interactions energy: -81.142 where: short stacking energy: -70.113 Base-Backbone interact. energy: 0.684 local terms energy: -109.989815 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.813 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -775.687447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.687447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.687447 (E_RNA) where: Base-Base interactions energy: -522.178 where: short stacking energy: -221.985 Base-Backbone interact. energy: -0.726 local terms energy: -252.783512 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -809.450623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.450623 (E_RNA) where: Base-Base interactions energy: -539.494 where: short stacking energy: -236.897 Base-Backbone interact. energy: -1.154 local terms energy: -268.802334 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -77.708 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -712.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.460714 (E_RNA) where: Base-Base interactions energy: -478.507 where: short stacking energy: -215.000 Base-Backbone interact. energy: -0.499 local terms energy: -233.454278 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -683.029281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.029281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.029281 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -218.917 Base-Backbone interact. energy: -1.103 local terms energy: -241.316833 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -667.671920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.671920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.671920 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -209.571 Base-Backbone interact. energy: -0.078 local terms energy: -221.361216 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -71.249 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -446.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.400395 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -118.213 Base-Backbone interact. energy: 0.084 local terms energy: -185.320070 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -416.777951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.777951 (E_RNA) where: Base-Base interactions energy: -256.105 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.967 local terms energy: -159.706751 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -267.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.524027 (E_RNA) where: Base-Base interactions energy: -121.821 where: short stacking energy: -81.346 Base-Backbone interact. energy: 0.545 local terms energy: -146.248474 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -5.427 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: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -216.395251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395251 (E_RNA) where: Base-Base interactions energy: -83.364 where: short stacking energy: -57.042 Base-Backbone interact. energy: -1.761 local terms energy: -131.270799 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: 4.490 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: 298 Temperature: 1.350000 Total energy: -180.296055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.296055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.296055 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -35.168 Base-Backbone interact. energy: -2.507 local terms energy: -138.707974 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -26.440 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -780.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.879782 (E_RNA) where: Base-Base interactions energy: -530.980 where: short stacking energy: -227.155 Base-Backbone interact. energy: -0.717 local terms energy: -249.183283 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -77.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -788.218986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.218986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.218986 (E_RNA) where: Base-Base interactions energy: -535.045 where: short stacking energy: -225.732 Base-Backbone interact. energy: -0.076 local terms energy: -253.097448 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -716.935584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.935584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.935584 (E_RNA) where: Base-Base interactions energy: -475.660 where: short stacking energy: -205.970 Base-Backbone interact. energy: -1.252 local terms energy: -240.023619 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -663.506475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.506475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.506475 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -207.581 Base-Backbone interact. energy: -0.825 local terms energy: -216.628823 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -618.691241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.691241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.691241 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.372 local terms energy: -226.382196 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -469.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067339 (E_RNA) where: Base-Base interactions energy: -276.573 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.802 local terms energy: -191.692047 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -439.179538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.179538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.179538 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -117.270 Base-Backbone interact. energy: -1.342 local terms energy: -173.528924 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -313.429392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.429392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429392 (E_RNA) where: Base-Base interactions energy: -148.677 where: short stacking energy: -92.378 Base-Backbone interact. energy: -1.551 local terms energy: -163.201324 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -210.064932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.064932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.064932 (E_RNA) where: Base-Base interactions energy: -80.317 where: short stacking energy: -57.910 Base-Backbone interact. energy: -2.630 local terms energy: -127.117919 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: 10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -207.179815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.179815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.179815 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.029 local terms energy: -145.449435 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: 5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -789.372663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.372663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.372663 (E_RNA) where: Base-Base interactions energy: -525.822 where: short stacking energy: -237.983 Base-Backbone interact. energy: -1.896 local terms energy: -261.654864 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -801.976055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.976055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.976055 (E_RNA) where: Base-Base interactions energy: -549.652 where: short stacking energy: -229.692 Base-Backbone interact. energy: -0.494 local terms energy: -251.830446 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -705.933918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.933918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.933918 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -210.120 Base-Backbone interact. energy: 0.331 local terms energy: -243.987433 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -66.354 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -669.906650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.906650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.906650 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -205.972 Base-Backbone interact. energy: -0.207 local terms energy: -232.316339 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -642.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.097240 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.578 local terms energy: -221.313738 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -460.635995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.635995 (E_RNA) where: Base-Base interactions energy: -274.476 where: short stacking energy: -126.154 Base-Backbone interact. energy: 0.412 local terms energy: -186.572284 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -409.397293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.397293 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -124.245 Base-Backbone interact. energy: 1.095 local terms energy: -168.696444 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -297.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.831745 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.993 local terms energy: -157.881967 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -203.851778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.851778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.851778 (E_RNA) where: Base-Base interactions energy: -75.186 where: short stacking energy: -69.665 Base-Backbone interact. energy: -1.983 local terms energy: -126.682993 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -13.117 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -191.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.538511 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.891 local terms energy: -127.201180 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -794.001527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.001527 (E_RNA) where: Base-Base interactions energy: -544.308 where: short stacking energy: -237.855 Base-Backbone interact. energy: -1.267 local terms energy: -248.426636 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -793.163629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.163629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.163629 (E_RNA) where: Base-Base interactions energy: -539.988 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.877 local terms energy: -252.298806 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -709.813000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.813000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.813000 (E_RNA) where: Base-Base interactions energy: -472.073 where: short stacking energy: -200.199 Base-Backbone interact. energy: -0.359 local terms energy: -237.380778 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -62.928 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: 301 Temperature: 1.050000 Total energy: -707.291099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.291099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.291099 (E_RNA) where: Base-Base interactions energy: -469.368 where: short stacking energy: -217.805 Base-Backbone interact. energy: -0.043 local terms energy: -237.880414 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -666.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.014513 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -194.463 Base-Backbone interact. energy: -0.653 local terms energy: -243.013896 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -461.263248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263248 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -136.639 Base-Backbone interact. energy: 1.198 local terms energy: -177.833789 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -27.958 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -388.232034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232034 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -122.161 Base-Backbone interact. energy: -0.713 local terms energy: -163.854480 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -283.187922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.187922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.187922 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -79.682 Base-Backbone interact. energy: 1.037 local terms energy: -145.884831 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -210.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.102722 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -58.042 Base-Backbone interact. energy: -0.790 local terms energy: -145.670240 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -6.322 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -197.331595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331595 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -51.740 Base-Backbone interact. energy: 1.147 local terms energy: -130.335622 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -15.935 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -785.709342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.709342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.709342 (E_RNA) where: Base-Base interactions energy: -535.707 where: short stacking energy: -229.528 Base-Backbone interact. energy: -1.310 local terms energy: -248.691968 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -74.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -779.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.832060 (E_RNA) where: Base-Base interactions energy: -517.374 where: short stacking energy: -230.593 Base-Backbone interact. energy: -0.577 local terms energy: -261.881010 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -81.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -713.924828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.924828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.924828 (E_RNA) where: Base-Base interactions energy: -487.230 where: short stacking energy: -197.366 Base-Backbone interact. energy: -0.331 local terms energy: -226.363807 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -65.663 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -676.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.938273 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -201.336 Base-Backbone interact. energy: -1.660 local terms energy: -235.990240 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -679.804232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.804232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.804232 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -211.599 Base-Backbone interact. energy: -0.502 local terms energy: -232.552301 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -459.016211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016211 (E_RNA) where: Base-Base interactions energy: -267.126 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.810 local terms energy: -191.080323 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -30.476 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -377.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083091 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.777 local terms energy: -160.151974 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -14.755 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -313.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406902 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.558 local terms energy: -155.218474 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -199.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.981312 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -53.806 Base-Backbone interact. energy: -0.138 local terms energy: -137.451138 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -189.797183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.797183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.797183 (E_RNA) where: Base-Base interactions energy: -47.906 where: short stacking energy: -44.279 Base-Backbone interact. energy: 1.843 local terms energy: -143.734351 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -21.604 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -786.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.259026 (E_RNA) where: Base-Base interactions energy: -527.710 where: short stacking energy: -219.813 Base-Backbone interact. energy: -0.268 local terms energy: -258.281147 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -781.618075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.618075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.618075 (E_RNA) where: Base-Base interactions energy: -522.722 where: short stacking energy: -226.195 Base-Backbone interact. energy: -1.897 local terms energy: -256.999241 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -702.547705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.547705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.547705 (E_RNA) where: Base-Base interactions energy: -472.547 where: short stacking energy: -212.656 Base-Backbone interact. energy: -0.287 local terms energy: -229.713932 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -64.160 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: 303 Temperature: 1.050000 Total energy: -686.133476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.133476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.133476 (E_RNA) where: Base-Base interactions energy: -460.617 where: short stacking energy: -204.547 Base-Backbone interact. energy: -1.389 local terms energy: -224.127268 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -614.135366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.135366 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -187.140 Base-Backbone interact. energy: -0.648 local terms energy: -222.001404 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -500.488701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488701 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -148.100 Base-Backbone interact. energy: -1.689 local terms energy: -186.967731 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -383.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661555 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -103.372 Base-Backbone interact. energy: 0.552 local terms energy: -166.079433 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -304.758467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.758467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.758467 (E_RNA) where: Base-Base interactions energy: -155.103 where: short stacking energy: -82.716 Base-Backbone interact. energy: -0.794 local terms energy: -148.860788 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -9.807 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -234.277393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.277393 (E_RNA) where: Base-Base interactions energy: -99.172 where: short stacking energy: -81.603 Base-Backbone interact. energy: 1.813 local terms energy: -136.918928 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -183.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.775627 (E_RNA) where: Base-Base interactions energy: -73.960 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.840 local terms energy: -108.975142 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: 5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -806.209912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.209912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.209912 (E_RNA) where: Base-Base interactions energy: -544.333 where: short stacking energy: -234.607 Base-Backbone interact. energy: -0.515 local terms energy: -261.361407 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -80.517 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -782.097279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.097279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.097279 (E_RNA) where: Base-Base interactions energy: -530.828 where: short stacking energy: -234.057 Base-Backbone interact. energy: -0.591 local terms energy: -250.678438 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -74.484 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: 304 Temperature: 1.000000 Total energy: -708.489675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.489675 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -214.373 Base-Backbone interact. energy: -0.514 local terms energy: -225.710282 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -689.426772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.426772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.426772 (E_RNA) where: Base-Base interactions energy: -458.468 where: short stacking energy: -206.244 Base-Backbone interact. energy: -1.757 local terms energy: -229.202093 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -63.678 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -591.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556696 (E_RNA) where: Base-Base interactions energy: -372.530 where: short stacking energy: -178.044 Base-Backbone interact. energy: 0.340 local terms energy: -219.366437 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -54.297 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -490.482326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.482326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482326 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.148 local terms energy: -187.461858 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -407.868065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.868065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.868065 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.958 local terms energy: -164.322069 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -12.221 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -285.102159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.102159 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.186 local terms energy: -139.162963 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -210.149353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.149353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.149353 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.245 local terms energy: -133.859943 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -212.113797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.113797 (E_RNA) where: Base-Base interactions energy: -87.518 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.570 local terms energy: -124.026210 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.537 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -801.152519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.152519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.152519 (E_RNA) where: Base-Base interactions energy: -542.734 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.517 local terms energy: -257.901977 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -75.840 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -727.742193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.742193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.742193 (E_RNA) where: Base-Base interactions energy: -488.573 where: short stacking energy: -214.631 Base-Backbone interact. energy: 3.891 local terms energy: -243.059608 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -752.879617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.879617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.879617 (E_RNA) where: Base-Base interactions energy: -513.966 where: short stacking energy: -232.412 Base-Backbone interact. energy: -0.072 local terms energy: -238.841845 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -71.903 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -683.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.072132 (E_RNA) where: Base-Base interactions energy: -460.580 where: short stacking energy: -193.121 Base-Backbone interact. energy: 2.289 local terms energy: -224.780989 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -67.888 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: 305 Temperature: 1.100000 Total energy: -619.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.379656 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -186.934 Base-Backbone interact. energy: -0.199 local terms energy: -209.615010 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -486.953718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.953718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.953718 (E_RNA) where: Base-Base interactions energy: -301.672 where: short stacking energy: -131.959 Base-Backbone interact. energy: 0.624 local terms energy: -185.906197 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -407.866337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.866337 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.642 local terms energy: -173.632932 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -29.360 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -287.720715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.720715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.720715 (E_RNA) where: Base-Base interactions energy: -132.037 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.030 local terms energy: -155.653340 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -215.614956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.614956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.614956 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.447 local terms energy: -132.705903 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -11.637 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -195.416904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.416904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.416904 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.193 local terms energy: -123.391893 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -793.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.943835 (E_RNA) where: Base-Base interactions energy: -540.845 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.982 local terms energy: -252.116453 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -76.521 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -724.518703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.518703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.518703 (E_RNA) where: Base-Base interactions energy: -488.043 where: short stacking energy: -226.247 Base-Backbone interact. energy: -0.983 local terms energy: -235.492306 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -70.482 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -763.306726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.306726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.306726 (E_RNA) where: Base-Base interactions energy: -518.747 where: short stacking energy: -219.301 Base-Backbone interact. energy: -1.383 local terms energy: -243.176981 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -69.164 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -711.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.838598 (E_RNA) where: Base-Base interactions energy: -469.260 where: short stacking energy: -199.898 Base-Backbone interact. energy: -0.593 local terms energy: -241.985608 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -67.667 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: 306 Temperature: 1.100000 Total energy: -634.967080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.967080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.967080 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -191.736 Base-Backbone interact. energy: -0.567 local terms energy: -214.082278 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -502.474864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474864 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -138.724 Base-Backbone interact. energy: 0.759 local terms energy: -194.314252 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -400.620320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.620320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620320 (E_RNA) where: Base-Base interactions energy: -230.213 where: short stacking energy: -118.333 Base-Backbone interact. energy: -1.718 local terms energy: -168.689717 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -229.458108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458108 (E_RNA) where: Base-Base interactions energy: -93.361 where: short stacking energy: -73.157 Base-Backbone interact. energy: 2.974 local terms energy: -139.070567 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -231.651401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.651401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.651401 (E_RNA) where: Base-Base interactions energy: -87.428 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.045 local terms energy: -144.177813 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -207.951357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.951357 (E_RNA) where: Base-Base interactions energy: -84.525 where: short stacking energy: -63.445 Base-Backbone interact. energy: -1.702 local terms energy: -121.724345 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -802.138006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.138006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.138006 (E_RNA) where: Base-Base interactions energy: -541.400 where: short stacking energy: -230.037 Base-Backbone interact. energy: -0.449 local terms energy: -260.288888 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -78.242 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -761.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.037740 (E_RNA) where: Base-Base interactions energy: -505.274 where: short stacking energy: -219.551 Base-Backbone interact. energy: 0.551 local terms energy: -256.314601 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -702.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.572792 (E_RNA) where: Base-Base interactions energy: -457.756 where: short stacking energy: -206.522 Base-Backbone interact. energy: -0.739 local terms energy: -244.077643 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -66.798 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -704.648859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.648859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.648859 (E_RNA) where: Base-Base interactions energy: -473.500 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.420 local terms energy: -230.728709 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -67.548 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -651.466401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.466401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.466401 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.180 local terms energy: -222.916042 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -66.386 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -537.065617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.065617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065617 (E_RNA) where: Base-Base interactions energy: -332.710 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.416 local terms energy: -203.939829 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -55.976 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -314.017804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.017804 (E_RNA) where: Base-Base interactions energy: -168.058 where: short stacking energy: -94.280 Base-Backbone interact. energy: 0.145 local terms energy: -146.104157 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -213.040096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.040096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040096 (E_RNA) where: Base-Base interactions energy: -75.262 where: short stacking energy: -67.703 Base-Backbone interact. energy: -0.335 local terms energy: -137.443505 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: 4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -206.849165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.849165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.849165 (E_RNA) where: Base-Base interactions energy: -67.288 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.838 local terms energy: -138.723283 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -203.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849143 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.923 local terms energy: -136.155420 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -808.924740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.924740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.924740 (E_RNA) where: Base-Base interactions energy: -544.942 where: short stacking energy: -240.981 Base-Backbone interact. energy: -0.863 local terms energy: -263.120574 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -762.506030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.506030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.506030 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.625 local terms energy: -236.747193 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -714.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.056104 (E_RNA) where: Base-Base interactions energy: -482.239 where: short stacking energy: -205.830 Base-Backbone interact. energy: -1.937 local terms energy: -229.879668 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -695.513312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.513312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.513312 (E_RNA) where: Base-Base interactions energy: -466.057 where: short stacking energy: -193.423 Base-Backbone interact. energy: 0.277 local terms energy: -229.732744 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -612.181780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181780 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -182.737 Base-Backbone interact. energy: -0.479 local terms energy: -210.229244 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -52.293 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: 308 Temperature: 1.150000 Total energy: -523.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.221265 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -141.421 Base-Backbone interact. energy: -2.458 local terms energy: -169.959007 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -323.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.531856 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.376 local terms energy: -150.235795 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -214.203444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203444 (E_RNA) where: Base-Base interactions energy: -81.374 where: short stacking energy: -73.412 Base-Backbone interact. energy: -0.489 local terms energy: -132.339834 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -223.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.312690 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -50.640 Base-Backbone interact. energy: 0.125 local terms energy: -121.268880 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: 6.947 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -199.990172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.990172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.990172 (E_RNA) where: Base-Base interactions energy: -76.128 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.599 local terms energy: -123.263580 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.476 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -805.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.345281 (E_RNA) where: Base-Base interactions energy: -552.051 where: short stacking energy: -237.093 Base-Backbone interact. energy: -0.876 local terms energy: -252.417828 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -771.928164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.928164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.928164 (E_RNA) where: Base-Base interactions energy: -516.750 where: short stacking energy: -202.141 Base-Backbone interact. energy: -1.779 local terms energy: -253.399316 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -68.095 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: 309 Temperature: 1.000000 Total energy: -718.057434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.057434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.057434 (E_RNA) where: Base-Base interactions energy: -477.330 where: short stacking energy: -220.027 Base-Backbone interact. energy: -0.628 local terms energy: -240.099938 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -703.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.605403 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.744 local terms energy: -241.398532 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -72.510 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -624.559190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559190 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -192.378 Base-Backbone interact. energy: -1.062 local terms energy: -216.346742 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -517.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267067 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -143.335 Base-Backbone interact. energy: 0.748 local terms energy: -192.494162 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -325.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873648 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -101.640 Base-Backbone interact. energy: 0.291 local terms energy: -156.003034 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -9.062 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -223.424205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.424205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424205 (E_RNA) where: Base-Base interactions energy: -69.964 where: short stacking energy: -59.118 Base-Backbone interact. energy: 0.742 local terms energy: -154.202551 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -23.655 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -214.820079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.820079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.820079 (E_RNA) where: Base-Base interactions energy: -85.171 where: short stacking energy: -51.481 Base-Backbone interact. energy: 2.540 local terms energy: -132.189170 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -20.067 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -198.788726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.788726 (E_RNA) where: Base-Base interactions energy: -72.098 where: short stacking energy: -64.313 Base-Backbone interact. energy: -0.343 local terms energy: -126.347483 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: 4.936 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -803.415836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.415836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.415836 (E_RNA) where: Base-Base interactions energy: -542.263 where: short stacking energy: -235.239 Base-Backbone interact. energy: -1.253 local terms energy: -259.900445 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -83.992 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -765.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.724015 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -217.470 Base-Backbone interact. energy: -0.181 local terms energy: -234.857955 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -68.897 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -715.114185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.114185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.114185 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.229 local terms energy: -242.766014 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -695.529091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.529091 (E_RNA) where: Base-Base interactions energy: -451.182 where: short stacking energy: -196.363 Base-Backbone interact. energy: -1.901 local terms energy: -242.446598 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -64.343 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -624.203993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.203993 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.229 local terms energy: -209.203167 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -501.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781439 (E_RNA) where: Base-Base interactions energy: -309.943 where: short stacking energy: -128.210 Base-Backbone interact. energy: -1.485 local terms energy: -190.353299 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -332.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158146 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -113.939 Base-Backbone interact. energy: -1.325 local terms energy: -142.679557 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -13.203 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -221.617738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.617738 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -73.947 Base-Backbone interact. energy: -1.154 local terms energy: -142.285517 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -1.094 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -202.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.699069 (E_RNA) where: Base-Base interactions energy: -78.482 where: short stacking energy: -65.940 Base-Backbone interact. energy: 0.233 local terms energy: -124.449940 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -191.640835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.640835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.640835 (E_RNA) where: Base-Base interactions energy: -75.131 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.576 local terms energy: -115.933659 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -802.602306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.602306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.602306 (E_RNA) where: Base-Base interactions energy: -549.025 where: short stacking energy: -236.114 Base-Backbone interact. energy: -0.046 local terms energy: -253.531838 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -771.239205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.239205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.239205 (E_RNA) where: Base-Base interactions energy: -528.521 where: short stacking energy: -206.810 Base-Backbone interact. energy: 0.868 local terms energy: -243.586492 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -734.630162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.630162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.630162 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -213.663 Base-Backbone interact. energy: 2.428 local terms energy: -252.374092 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -67.516 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -714.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.188110 (E_RNA) where: Base-Base interactions energy: -484.414 where: short stacking energy: -203.064 Base-Backbone interact. energy: 3.960 local terms energy: -233.734112 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -63.541 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -648.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.539853 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -204.653 Base-Backbone interact. energy: 1.433 local terms energy: -229.165381 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -468.708611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.708611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708611 (E_RNA) where: Base-Base interactions energy: -288.073 where: short stacking energy: -130.681 Base-Backbone interact. energy: -1.574 local terms energy: -179.061732 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -358.238679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238679 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -99.367 Base-Backbone interact. energy: 1.078 local terms energy: -175.357753 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -20.116 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -224.998588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.998588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998588 (E_RNA) where: Base-Base interactions energy: -73.805 where: short stacking energy: -60.999 Base-Backbone interact. energy: 0.333 local terms energy: -151.526234 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -216.586798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.586798 (E_RNA) where: Base-Base interactions energy: -88.825 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.422 local terms energy: -127.339884 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: 5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -192.402069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.402069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.402069 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -46.619 Base-Backbone interact. energy: -1.069 local terms energy: -137.046358 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: 6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -801.639902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.639902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.639902 (E_RNA) where: Base-Base interactions energy: -545.355 where: short stacking energy: -243.099 Base-Backbone interact. energy: -1.394 local terms energy: -254.890451 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -79.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -761.466713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.466713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.466713 (E_RNA) where: Base-Base interactions energy: -523.858 where: short stacking energy: -208.119 Base-Backbone interact. energy: -0.546 local terms energy: -237.062881 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -67.016 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -703.685285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.685285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.685285 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -215.030 Base-Backbone interact. energy: 0.472 local terms energy: -243.991202 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -69.524 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -689.543586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.543586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.543586 (E_RNA) where: Base-Base interactions energy: -468.001 where: short stacking energy: -213.343 Base-Backbone interact. energy: -0.458 local terms energy: -221.083820 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -68.202 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -675.030912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030912 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.409 local terms energy: -227.936901 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -63.063 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -461.707810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707810 (E_RNA) where: Base-Base interactions energy: -279.859 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.443 local terms energy: -181.406115 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -31.466 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -342.056041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.056041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.056041 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -116.288 Base-Backbone interact. energy: 1.040 local terms energy: -153.299290 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -257.691851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691851 (E_RNA) where: Base-Base interactions energy: -115.388 where: short stacking energy: -103.029 Base-Backbone interact. energy: 3.975 local terms energy: -146.279689 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -19.136 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -197.846167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.846167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.846167 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.908 local terms energy: -122.290897 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -13.514 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -197.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676499 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -52.252 Base-Backbone interact. energy: 4.574 local terms energy: -133.573889 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -797.783859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.783859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.783859 (E_RNA) where: Base-Base interactions energy: -537.938 where: short stacking energy: -224.377 Base-Backbone interact. energy: -1.317 local terms energy: -258.528510 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -76.594 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -754.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.965218 (E_RNA) where: Base-Base interactions energy: -522.520 where: short stacking energy: -215.285 Base-Backbone interact. energy: 0.083 local terms energy: -232.528892 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -66.325 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -724.916712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.916712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.916712 (E_RNA) where: Base-Base interactions energy: -487.930 where: short stacking energy: -216.389 Base-Backbone interact. energy: -0.968 local terms energy: -236.019111 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -696.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.526894 (E_RNA) where: Base-Base interactions energy: -456.961 where: short stacking energy: -202.378 Base-Backbone interact. energy: -0.950 local terms energy: -238.615822 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -620.859104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.859104 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -176.663 Base-Backbone interact. energy: 0.269 local terms energy: -225.788463 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -460.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.771148 (E_RNA) where: Base-Base interactions energy: -271.402 where: short stacking energy: -133.590 Base-Backbone interact. energy: -1.827 local terms energy: -187.542454 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -32.412 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -317.924269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.924269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.924269 (E_RNA) where: Base-Base interactions energy: -163.900 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.056 local terms energy: -153.968217 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -228.809678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.809678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809678 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.902 local terms energy: -127.824358 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: 4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -191.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.726631 (E_RNA) where: Base-Base interactions energy: -55.478 where: short stacking energy: -42.338 Base-Backbone interact. energy: -1.906 local terms energy: -134.343026 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: 5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -197.759870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.759870 (E_RNA) where: Base-Base interactions energy: -57.905 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.454 local terms energy: -139.400984 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -15.246 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -805.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.094866 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -240.963 Base-Backbone interact. energy: -1.288 local terms energy: -251.006744 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -755.912216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.912216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.912216 (E_RNA) where: Base-Base interactions energy: -513.498 where: short stacking energy: -214.405 Base-Backbone interact. energy: -0.480 local terms energy: -241.934139 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -66.514 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -750.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.112747 (E_RNA) where: Base-Base interactions energy: -494.046 where: short stacking energy: -229.929 Base-Backbone interact. energy: -0.612 local terms energy: -255.454429 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -698.085785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.085785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.085785 (E_RNA) where: Base-Base interactions energy: -478.223 where: short stacking energy: -207.346 Base-Backbone interact. energy: 0.906 local terms energy: -220.768715 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -63.198 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -604.248045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248045 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -190.031 Base-Backbone interact. energy: 1.175 local terms energy: -220.568231 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -439.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444797 (E_RNA) where: Base-Base interactions energy: -266.648 where: short stacking energy: -118.846 Base-Backbone interact. energy: -1.970 local terms energy: -170.827390 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -339.873631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.873631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.873631 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -105.295 Base-Backbone interact. energy: -1.298 local terms energy: -161.514582 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -237.364286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.364286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.364286 (E_RNA) where: Base-Base interactions energy: -100.576 where: short stacking energy: -60.215 Base-Backbone interact. energy: 0.194 local terms energy: -136.982135 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -30.496 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -206.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.026542 (E_RNA) where: Base-Base interactions energy: -67.484 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.102 local terms energy: -138.439628 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.744 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -185.540427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.540427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.540427 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -59.325 Base-Backbone interact. energy: -1.611 local terms energy: -117.016624 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: 10.225 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -813.417533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.417533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.417533 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -243.480 Base-Backbone interact. energy: -2.019 local terms energy: -264.835496 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -84.764 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -750.895021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.895021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.895021 (E_RNA) where: Base-Base interactions energy: -513.742 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.767 local terms energy: -236.385865 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -68.337 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -736.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.479080 (E_RNA) where: Base-Base interactions energy: -507.129 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.780 local terms energy: -228.569588 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -65.299 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -683.471229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.471229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.471229 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -197.106 Base-Backbone interact. energy: -0.317 local terms energy: -235.795239 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -596.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128229 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -181.394 Base-Backbone interact. energy: -0.930 local terms energy: -226.931534 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -439.317984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.317984 (E_RNA) where: Base-Base interactions energy: -254.125 where: short stacking energy: -120.790 Base-Backbone interact. energy: 0.352 local terms energy: -185.544599 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -297.138820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138820 (E_RNA) where: Base-Base interactions energy: -137.168 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.656 local terms energy: -159.314293 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -10.984 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -228.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.448404 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.773 local terms energy: -146.563238 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -234.813707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.813707 (E_RNA) where: Base-Base interactions energy: -90.230 where: short stacking energy: -59.408 Base-Backbone interact. energy: 0.816 local terms energy: -145.399838 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.722 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -198.030756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.030756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.030756 (E_RNA) where: Base-Base interactions energy: -73.280 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.796 local terms energy: -123.954752 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: 4.174 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -815.775026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.775026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.775026 (E_RNA) where: Base-Base interactions energy: -554.689 where: short stacking energy: -247.069 Base-Backbone interact. energy: -0.913 local terms energy: -260.173312 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -746.543935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.543935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.543935 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -196.766 Base-Backbone interact. energy: -0.438 local terms energy: -253.907439 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -736.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.624582 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -190.307 Base-Backbone interact. energy: -1.744 local terms energy: -232.088483 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -63.327 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -699.814949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.814949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.814949 (E_RNA) where: Base-Base interactions energy: -476.821 where: short stacking energy: -211.387 Base-Backbone interact. energy: 0.952 local terms energy: -223.946145 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -613.442862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442862 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -184.786 Base-Backbone interact. energy: 2.302 local terms energy: -209.137566 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -439.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.077748 (E_RNA) where: Base-Base interactions energy: -256.271 where: short stacking energy: -119.328 Base-Backbone interact. energy: -1.524 local terms energy: -181.283010 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -383.081693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081693 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.381 local terms energy: -178.391227 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -213.720530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.720530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.720530 (E_RNA) where: Base-Base interactions energy: -90.960 where: short stacking energy: -61.303 Base-Backbone interact. energy: 1.879 local terms energy: -124.639029 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: 7.145 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -230.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.986984 (E_RNA) where: Base-Base interactions energy: -91.835 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.757 local terms energy: -138.394755 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -185.813882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.813882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.813882 (E_RNA) where: Base-Base interactions energy: -75.394 where: short stacking energy: -63.233 Base-Backbone interact. energy: 0.349 local terms energy: -110.768311 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: 6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -818.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.791699 (E_RNA) where: Base-Base interactions energy: -559.548 where: short stacking energy: -245.875 Base-Backbone interact. energy: -1.094 local terms energy: -258.149721 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -81.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -742.496291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.496291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.496291 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -216.834 Base-Backbone interact. energy: -0.788 local terms energy: -226.722018 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -723.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.745464 (E_RNA) where: Base-Base interactions energy: -483.644 where: short stacking energy: -208.676 Base-Backbone interact. energy: -1.519 local terms energy: -238.582639 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -64.078 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: 317 Temperature: 1.050000 Total energy: -702.698107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.698107 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -212.392 Base-Backbone interact. energy: 0.129 local terms energy: -226.688682 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -623.417950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.417950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.417950 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -188.110 Base-Backbone interact. energy: -0.139 local terms energy: -213.504993 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -408.859562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.859562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.859562 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.508 local terms energy: -171.977102 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -29.063 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -446.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.690469 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -114.073 Base-Backbone interact. energy: 0.177 local terms energy: -184.047560 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -222.247015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.247015 (E_RNA) where: Base-Base interactions energy: -82.501 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.665 local terms energy: -139.080936 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -28.615 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -218.748367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.748367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.748367 (E_RNA) where: Base-Base interactions energy: -95.534 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.831 local terms energy: -122.383500 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -9.145 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: 317 Temperature: 1.350000 Total energy: -185.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.122110 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -39.235 Base-Backbone interact. energy: 2.528 local terms energy: -141.665488 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -809.289405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.289405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.289405 (E_RNA) where: Base-Base interactions energy: -552.010 where: short stacking energy: -225.606 Base-Backbone interact. energy: -1.871 local terms energy: -255.408445 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -77.785 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -756.240611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.240611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.240611 (E_RNA) where: Base-Base interactions energy: -527.089 where: short stacking energy: -207.382 Base-Backbone interact. energy: -0.493 local terms energy: -228.658990 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -716.368196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.368196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.368196 (E_RNA) where: Base-Base interactions energy: -479.989 where: short stacking energy: -212.921 Base-Backbone interact. energy: -0.522 local terms energy: -235.857795 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -706.100505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.100505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.100505 (E_RNA) where: Base-Base interactions energy: -466.690 where: short stacking energy: -201.064 Base-Backbone interact. energy: -1.668 local terms energy: -237.742266 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -633.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.514540 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -181.922 Base-Backbone interact. energy: 0.053 local terms energy: -221.821104 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -57.276 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -431.881661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.881661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881661 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.218 local terms energy: -178.619091 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -34.860 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -465.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.447892 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.418 local terms energy: -184.372828 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -35.871 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -228.029553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.029553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.029553 (E_RNA) where: Base-Base interactions energy: -102.615 where: short stacking energy: -60.215 Base-Backbone interact. energy: 0.791 local terms energy: -126.205127 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: 3.262 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -210.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.568393 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.682 local terms energy: -120.750643 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -210.572284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572284 (E_RNA) where: Base-Base interactions energy: -82.965 where: short stacking energy: -61.332 Base-Backbone interact. energy: -2.117 local terms energy: -125.489986 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: 4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -802.787979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.787979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.787979 (E_RNA) where: Base-Base interactions energy: -530.233 where: short stacking energy: -228.627 Base-Backbone interact. energy: -1.648 local terms energy: -270.907127 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -79.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -762.892513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.892513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.892513 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -206.664 Base-Backbone interact. energy: -0.374 local terms energy: -231.955513 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -719.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.654876 (E_RNA) where: Base-Base interactions energy: -483.271 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.493 local terms energy: -235.890926 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -641.641790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.641790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641790 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.973 local terms energy: -212.376587 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -654.447978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447978 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -203.565 Base-Backbone interact. energy: -1.151 local terms energy: -227.005383 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -70.800 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -484.356909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356909 (E_RNA) where: Base-Base interactions energy: -290.984 where: short stacking energy: -134.871 Base-Backbone interact. energy: -0.357 local terms energy: -193.015829 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -380.189180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.189180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.189180 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -108.308 Base-Backbone interact. energy: 1.400 local terms energy: -173.152142 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -26.195 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -212.148455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.148455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.148455 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -65.529 Base-Backbone interact. energy: -1.491 local terms energy: -144.814393 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -243.246655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.246655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.246655 (E_RNA) where: Base-Base interactions energy: -113.810 where: short stacking energy: -68.178 Base-Backbone interact. energy: 0.270 local terms energy: -129.706820 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -19.767 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -197.327719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.327719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.327719 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.376 local terms energy: -114.442325 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -813.584907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.584907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.584907 (E_RNA) where: Base-Base interactions energy: -549.894 where: short stacking energy: -239.731 Base-Backbone interact. energy: -0.986 local terms energy: -262.704913 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -762.055211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.055211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.055211 (E_RNA) where: Base-Base interactions energy: -517.737 where: short stacking energy: -211.586 Base-Backbone interact. energy: -0.647 local terms energy: -243.671001 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -722.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.772037 (E_RNA) where: Base-Base interactions energy: -485.917 where: short stacking energy: -215.293 Base-Backbone interact. energy: -1.485 local terms energy: -235.369268 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -659.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.947186 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -206.451 Base-Backbone interact. energy: 0.058 local terms energy: -222.845201 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -68.851 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -644.488411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.488411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.488411 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -207.105 Base-Backbone interact. energy: 0.151 local terms energy: -211.398812 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -469.535520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.535520 (E_RNA) where: Base-Base interactions energy: -274.091 where: short stacking energy: -130.770 Base-Backbone interact. energy: -1.386 local terms energy: -194.058987 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -328.041562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.041562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.041562 (E_RNA) where: Base-Base interactions energy: -179.458 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.344 local terms energy: -148.239783 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -18.202 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -214.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.949548 (E_RNA) where: Base-Base interactions energy: -77.466 where: short stacking energy: -72.385 Base-Backbone interact. energy: 0.985 local terms energy: -138.468895 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -20.596 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -252.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.741836 (E_RNA) where: Base-Base interactions energy: -108.696 where: short stacking energy: -67.728 Base-Backbone interact. energy: -1.305 local terms energy: -142.741421 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -188.735656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.735656 (E_RNA) where: Base-Base interactions energy: -64.075 where: short stacking energy: -55.788 Base-Backbone interact. energy: 1.115 local terms energy: -125.775343 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -11.944 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -811.661180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.661180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.661180 (E_RNA) where: Base-Base interactions energy: -542.246 where: short stacking energy: -239.557 Base-Backbone interact. energy: -1.837 local terms energy: -267.577210 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -86.062 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -764.263908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.263908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.263908 (E_RNA) where: Base-Base interactions energy: -529.506 where: short stacking energy: -224.710 Base-Backbone interact. energy: -0.448 local terms energy: -234.309925 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -72.939 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: 321 Temperature: 1.000000 Total energy: -714.120033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.120033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.120033 (E_RNA) where: Base-Base interactions energy: -477.125 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.309 local terms energy: -236.686083 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -63.669 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -649.832193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.832193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.832193 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -190.436 Base-Backbone interact. energy: 0.656 local terms energy: -218.921683 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -647.009915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.009915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009915 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -202.235 Base-Backbone interact. energy: -1.650 local terms energy: -207.533421 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -59.510 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -449.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370081 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -151.987 Base-Backbone interact. energy: 1.563 local terms energy: -170.971141 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -361.933485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.933485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.933485 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.641 local terms energy: -165.972921 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -214.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.195617 (E_RNA) where: Base-Base interactions energy: -83.281 where: short stacking energy: -56.412 Base-Backbone interact. energy: -0.538 local terms energy: -130.377345 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.561 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -211.998664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.998664 (E_RNA) where: Base-Base interactions energy: -77.602 where: short stacking energy: -51.537 Base-Backbone interact. energy: 0.195 local terms energy: -134.591972 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -19.271 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -193.947265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.947265 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -64.141 Base-Backbone interact. energy: 1.538 local terms energy: -119.591204 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.717 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -812.993254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.993254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.993254 (E_RNA) where: Base-Base interactions energy: -558.401 where: short stacking energy: -238.367 Base-Backbone interact. energy: -1.636 local terms energy: -252.956425 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -79.383 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -770.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.105415 (E_RNA) where: Base-Base interactions energy: -538.789 where: short stacking energy: -210.374 Base-Backbone interact. energy: 0.732 local terms energy: -232.049221 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -66.531 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -725.620819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.620819 (E_RNA) where: Base-Base interactions energy: -489.506 where: short stacking energy: -223.761 Base-Backbone interact. energy: 0.366 local terms energy: -236.480551 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -75.896 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: 322 Temperature: 1.050000 Total energy: -650.382060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.382060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.382060 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -187.215 Base-Backbone interact. energy: -1.759 local terms energy: -217.966773 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -623.771357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.771357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.771357 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -176.621 Base-Backbone interact. energy: -1.034 local terms energy: -212.246255 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -60.363 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -427.793915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.793915 (E_RNA) where: Base-Base interactions energy: -230.341 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.174 local terms energy: -197.278831 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -364.009377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.009377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009377 (E_RNA) where: Base-Base interactions energy: -202.937 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.174 local terms energy: -160.898312 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -14.585 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -224.544553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.544553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544553 (E_RNA) where: Base-Base interactions energy: -91.161 where: short stacking energy: -57.347 Base-Backbone interact. energy: -1.045 local terms energy: -132.338518 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -19.528 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -203.647331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.647331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.647331 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -52.072 Base-Backbone interact. energy: 0.516 local terms energy: -143.836063 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -193.042797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.042797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.042797 (E_RNA) where: Base-Base interactions energy: -73.906 where: short stacking energy: -52.579 Base-Backbone interact. energy: 2.461 local terms energy: -121.597478 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: 4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -810.228142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.228142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.228142 (E_RNA) where: Base-Base interactions energy: -545.932 where: short stacking energy: -218.734 Base-Backbone interact. energy: -1.683 local terms energy: -262.613288 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -763.284766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.284766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.284766 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -217.566 Base-Backbone interact. energy: 0.561 local terms energy: -245.295582 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -714.206055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.206055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.206055 (E_RNA) where: Base-Base interactions energy: -479.634 where: short stacking energy: -223.079 Base-Backbone interact. energy: -1.275 local terms energy: -233.297823 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -74.337 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -637.114836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.114836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.114836 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -196.894 Base-Backbone interact. energy: -0.753 local terms energy: -210.646773 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -61.493 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -647.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.021984 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -197.488 Base-Backbone interact. energy: -1.731 local terms energy: -218.731664 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -421.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.016061 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.146 local terms energy: -172.352617 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -367.954859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.954859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.954859 (E_RNA) where: Base-Base interactions energy: -194.518 where: short stacking energy: -106.210 Base-Backbone interact. energy: -1.314 local terms energy: -172.123174 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -221.364305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.364305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.364305 (E_RNA) where: Base-Base interactions energy: -100.568 where: short stacking energy: -76.972 Base-Backbone interact. energy: 0.553 local terms energy: -121.349233 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -15.898 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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -225.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679795 (E_RNA) where: Base-Base interactions energy: -90.875 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.834 local terms energy: -133.971606 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: 7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -188.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.028171 (E_RNA) where: Base-Base interactions energy: -64.480 where: short stacking energy: -58.198 Base-Backbone interact. energy: 3.952 local terms energy: -127.499983 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -806.856412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.856412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.856412 (E_RNA) where: Base-Base interactions energy: -543.911 where: short stacking energy: -221.828 Base-Backbone interact. energy: -0.209 local terms energy: -262.736425 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -776.757069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.757069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.757069 (E_RNA) where: Base-Base interactions energy: -535.712 where: short stacking energy: -217.880 Base-Backbone interact. energy: 0.846 local terms energy: -241.891958 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -707.160668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.160668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160668 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -235.630 Base-Backbone interact. energy: 0.410 local terms energy: -241.662357 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -688.852636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.852636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.852636 (E_RNA) where: Base-Base interactions energy: -483.301 where: short stacking energy: -208.564 Base-Backbone interact. energy: 2.592 local terms energy: -208.143280 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -657.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.164968 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -188.022 Base-Backbone interact. energy: -0.437 local terms energy: -236.218324 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -409.566281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.566281 (E_RNA) where: Base-Base interactions energy: -222.394 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.481 local terms energy: -186.691996 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -382.104922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104922 (E_RNA) where: Base-Base interactions energy: -207.571 where: short stacking energy: -103.634 Base-Backbone interact. energy: -1.121 local terms energy: -173.412883 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -235.938792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938792 (E_RNA) where: Base-Base interactions energy: -106.706 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.788 local terms energy: -128.445090 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -5.907 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: 324 Temperature: 1.300000 Total energy: -268.869547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.869547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.869547 (E_RNA) where: Base-Base interactions energy: -131.338 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.370 local terms energy: -137.161329 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -210.199950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.199950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199950 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -63.063 Base-Backbone interact. energy: -0.791 local terms energy: -123.276910 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -23.866 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -814.359937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.359937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.359937 (E_RNA) where: Base-Base interactions energy: -559.299 where: short stacking energy: -230.767 Base-Backbone interact. energy: -0.669 local terms energy: -254.391824 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -73.675 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: 325 Temperature: 0.950000 Total energy: -774.800858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.800858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.800858 (E_RNA) where: Base-Base interactions energy: -522.160 where: short stacking energy: -224.710 Base-Backbone interact. energy: -1.531 local terms energy: -251.109494 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -702.691362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.691362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.691362 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -224.051 Base-Backbone interact. energy: -0.037 local terms energy: -236.194080 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -71.088 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -689.780256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.780256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.780256 (E_RNA) where: Base-Base interactions energy: -459.725 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.669 local terms energy: -229.386412 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -688.333816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.333816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.333816 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -211.570 Base-Backbone interact. energy: -1.191 local terms energy: -239.544408 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -68.072 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: 325 Temperature: 1.150000 Total energy: -439.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.754510 (E_RNA) where: Base-Base interactions energy: -273.654 where: short stacking energy: -112.590 Base-Backbone interact. energy: -2.315 local terms energy: -163.784850 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -23.512 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -376.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.180393 (E_RNA) where: Base-Base interactions energy: -211.018 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.898 local terms energy: -164.264486 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -228.917652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.917652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.917652 (E_RNA) where: Base-Base interactions energy: -89.436 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.966 local terms energy: -138.515300 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -225.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.943066 (E_RNA) where: Base-Base interactions energy: -102.248 where: short stacking energy: -65.990 Base-Backbone interact. energy: -0.901 local terms energy: -122.794076 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -196.698420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.698420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.698420 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.037 local terms energy: -130.243110 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -808.414974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.414974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.414974 (E_RNA) where: Base-Base interactions energy: -547.870 where: short stacking energy: -240.133 Base-Backbone interact. energy: -1.743 local terms energy: -258.802594 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -761.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.568064 (E_RNA) where: Base-Base interactions energy: -522.888 where: short stacking energy: -217.018 Base-Backbone interact. energy: 0.850 local terms energy: -239.530368 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -705.474488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.474488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.474488 (E_RNA) where: Base-Base interactions energy: -472.496 where: short stacking energy: -208.147 Base-Backbone interact. energy: -0.236 local terms energy: -232.742742 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -666.307173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.307173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.307173 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -198.463 Base-Backbone interact. energy: -0.266 local terms energy: -223.128249 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -681.817097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.817097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.817097 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -198.098 Base-Backbone interact. energy: -0.947 local terms energy: -226.845032 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -67.386 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -484.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836958 (E_RNA) where: Base-Base interactions energy: -312.429 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.521 local terms energy: -171.886899 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -32.114 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -392.310264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.310264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310264 (E_RNA) where: Base-Base interactions energy: -216.193 where: short stacking energy: -115.959 Base-Backbone interact. energy: -1.749 local terms energy: -174.367893 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -202.467831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.467831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467831 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -68.936 Base-Backbone interact. energy: -1.314 local terms energy: -131.255517 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -22.147 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -202.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.900508 (E_RNA) where: Base-Base interactions energy: -66.030 where: short stacking energy: -54.566 Base-Backbone interact. energy: 1.135 local terms energy: -138.005042 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -0.487 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -192.177876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.177876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.177876 (E_RNA) where: Base-Base interactions energy: -57.267 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.624 local terms energy: -134.286591 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -813.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.789904 (E_RNA) where: Base-Base interactions energy: -547.327 where: short stacking energy: -234.701 Base-Backbone interact. energy: -1.594 local terms energy: -264.869331 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -80.200 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -763.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.053287 (E_RNA) where: Base-Base interactions energy: -518.693 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.353 local terms energy: -244.006572 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -75.897 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -707.579131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.579131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.579131 (E_RNA) where: Base-Base interactions energy: -463.835 where: short stacking energy: -216.729 Base-Backbone interact. energy: -0.800 local terms energy: -242.944809 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -71.016 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -699.233750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.233750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.233750 (E_RNA) where: Base-Base interactions energy: -460.037 where: short stacking energy: -205.781 Base-Backbone interact. energy: -1.393 local terms energy: -237.803505 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -68.915 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -626.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.055738 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -199.818 Base-Backbone interact. energy: -0.395 local terms energy: -219.500550 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -496.722480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722480 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -146.587 Base-Backbone interact. energy: -2.426 local terms energy: -185.006975 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -392.154820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.154820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.154820 (E_RNA) where: Base-Base interactions energy: -214.983 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.939 local terms energy: -176.232578 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -258.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973979 (E_RNA) where: Base-Base interactions energy: -129.478 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.467 local terms energy: -129.029158 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -200.113076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.113076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.113076 (E_RNA) where: Base-Base interactions energy: -66.268 where: short stacking energy: -57.345 Base-Backbone interact. energy: -1.617 local terms energy: -132.227858 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -201.425213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425213 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -56.977 Base-Backbone interact. energy: 1.412 local terms energy: -140.948233 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -804.330118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.330118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.330118 (E_RNA) where: Base-Base interactions energy: -542.373 where: short stacking energy: -231.269 Base-Backbone interact. energy: -0.343 local terms energy: -261.613292 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -76.265 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -787.026477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.026477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.026477 (E_RNA) where: Base-Base interactions energy: -519.004 where: short stacking energy: -216.833 Base-Backbone interact. energy: 0.603 local terms energy: -268.625478 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -713.152173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.152173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.152173 (E_RNA) where: Base-Base interactions energy: -479.916 where: short stacking energy: -217.379 Base-Backbone interact. energy: 0.014 local terms energy: -233.250778 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -667.406127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.406127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.406127 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -195.522 Base-Backbone interact. energy: -0.676 local terms energy: -238.603828 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -588.179361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179361 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.560 local terms energy: -200.027879 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -49.661 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -435.379926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.379926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.379926 (E_RNA) where: Base-Base interactions energy: -280.454 where: short stacking energy: -118.949 Base-Backbone interact. energy: -1.881 local terms energy: -153.044772 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -361.296877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.296877 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -105.426 Base-Backbone interact. energy: -1.317 local terms energy: -160.749837 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -277.084210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.084210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084210 (E_RNA) where: Base-Base interactions energy: -131.040 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.720 local terms energy: -145.324520 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -224.265331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.265331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.265331 (E_RNA) where: Base-Base interactions energy: -75.792 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.956 local terms energy: -147.517062 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -179.101495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.101495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.101495 (E_RNA) where: Base-Base interactions energy: -60.668 where: short stacking energy: -52.003 Base-Backbone interact. energy: 6.125 local terms energy: -124.559250 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: 8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -784.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.235107 (E_RNA) where: Base-Base interactions energy: -533.469 where: short stacking energy: -228.216 Base-Backbone interact. energy: -0.535 local terms energy: -250.231784 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -802.287304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.287304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.287304 (E_RNA) where: Base-Base interactions energy: -546.830 where: short stacking energy: -238.093 Base-Backbone interact. energy: -2.016 local terms energy: -253.441559 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -716.976877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.976877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.976877 (E_RNA) where: Base-Base interactions energy: -477.972 where: short stacking energy: -215.009 Base-Backbone interact. energy: -0.932 local terms energy: -238.072772 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -693.784284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.784284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.784284 (E_RNA) where: Base-Base interactions energy: -472.866 where: short stacking energy: -212.927 Base-Backbone interact. energy: -0.320 local terms energy: -220.597688 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -624.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822947 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -182.541 Base-Backbone interact. energy: 1.379 local terms energy: -212.162071 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -58.379 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -445.931969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.931969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.931969 (E_RNA) where: Base-Base interactions energy: -273.051 where: short stacking energy: -125.236 Base-Backbone interact. energy: -1.716 local terms energy: -171.165447 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -372.432340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432340 (E_RNA) where: Base-Base interactions energy: -210.284 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.370 local terms energy: -161.778097 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -243.604756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604756 (E_RNA) where: Base-Base interactions energy: -108.342 where: short stacking energy: -59.601 Base-Backbone interact. energy: -2.739 local terms energy: -132.523522 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.911 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -190.934618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.934618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.934618 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -51.362 Base-Backbone interact. energy: -0.083 local terms energy: -126.963832 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -203.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504517 (E_RNA) where: Base-Base interactions energy: -72.144 where: short stacking energy: -61.314 Base-Backbone interact. energy: -1.530 local terms energy: -129.830476 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.553 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -790.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.765245 (E_RNA) where: Base-Base interactions energy: -540.025 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.419 local terms energy: -250.321688 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -72.462 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -792.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.256469 (E_RNA) where: Base-Base interactions energy: -537.372 where: short stacking energy: -228.046 Base-Backbone interact. energy: -0.199 local terms energy: -254.685804 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -720.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.459277 (E_RNA) where: Base-Base interactions energy: -476.165 where: short stacking energy: -220.415 Base-Backbone interact. energy: -0.020 local terms energy: -244.273660 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -69.340 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -701.122755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.122755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.122755 (E_RNA) where: Base-Base interactions energy: -470.779 where: short stacking energy: -204.118 Base-Backbone interact. energy: -1.421 local terms energy: -228.922672 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -68.064 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -626.970024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.970024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970024 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -183.152 Base-Backbone interact. energy: -2.391 local terms energy: -207.329052 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -433.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.920271 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.764 local terms energy: -171.569741 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -383.230700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.230700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.230700 (E_RNA) where: Base-Base interactions energy: -226.784 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.654 local terms energy: -155.793099 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -233.660830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.660830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.660830 (E_RNA) where: Base-Base interactions energy: -78.444 where: short stacking energy: -59.568 Base-Backbone interact. energy: 0.506 local terms energy: -155.722945 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -5.588 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -211.444922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.444922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.444922 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -60.104 Base-Backbone interact. energy: -0.404 local terms energy: -139.677179 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -4.234 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -227.569352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.569352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.569352 (E_RNA) where: Base-Base interactions energy: -83.119 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.549 local terms energy: -143.901450 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: 3.948 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: 331 Temperature: 0.900000 Total energy: -790.362383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.362383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.362383 (E_RNA) where: Base-Base interactions energy: -524.949 where: short stacking energy: -226.791 Base-Backbone interact. energy: -0.681 local terms energy: -264.732959 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -78.455 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: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -790.067246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.067246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.067246 (E_RNA) where: Base-Base interactions energy: -539.909 where: short stacking energy: -226.422 Base-Backbone interact. energy: -1.658 local terms energy: -248.499934 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -720.282474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.282474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.282474 (E_RNA) where: Base-Base interactions energy: -484.929 where: short stacking energy: -214.734 Base-Backbone interact. energy: 0.044 local terms energy: -235.397576 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -73.498 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -715.694581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694581 (E_RNA) where: Base-Base interactions energy: -482.470 where: short stacking energy: -204.018 Base-Backbone interact. energy: -0.302 local terms energy: -232.922671 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -624.815514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.815514 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -198.335 Base-Backbone interact. energy: -1.587 local terms energy: -203.155606 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -58.706 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -390.653803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.653803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.653803 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -116.560 Base-Backbone interact. energy: 0.168 local terms energy: -168.094227 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -396.248653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248653 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -121.644 Base-Backbone interact. energy: -2.126 local terms energy: -176.774545 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.223 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -260.858862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.858862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.858862 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -80.099 Base-Backbone interact. energy: -0.527 local terms energy: -126.484442 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -24.015 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -196.079394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.079394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.079394 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.557 local terms energy: -130.942428 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: 6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -193.884413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.884413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.884413 (E_RNA) where: Base-Base interactions energy: -70.013 where: short stacking energy: -62.717 Base-Backbone interact. energy: 1.119 local terms energy: -124.990188 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -776.390063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.390063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.390063 (E_RNA) where: Base-Base interactions energy: -505.253 where: short stacking energy: -222.786 Base-Backbone interact. energy: -0.931 local terms energy: -270.205695 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -78.636 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: 332 Temperature: 0.950000 Total energy: -784.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.160578 (E_RNA) where: Base-Base interactions energy: -526.910 where: short stacking energy: -232.798 Base-Backbone interact. energy: -1.769 local terms energy: -255.482071 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -80.794 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -706.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.599230 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -203.452 Base-Backbone interact. energy: 0.238 local terms energy: -238.522663 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -62.856 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -682.658949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.658949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.658949 (E_RNA) where: Base-Base interactions energy: -453.189 where: short stacking energy: -209.020 Base-Backbone interact. energy: 0.046 local terms energy: -229.516372 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -631.582263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.582263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582263 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -200.534 Base-Backbone interact. energy: 0.722 local terms energy: -218.031197 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -55.853 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -435.542173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.542173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.542173 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -121.479 Base-Backbone interact. energy: -1.494 local terms energy: -165.267711 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -395.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.330426 (E_RNA) where: Base-Base interactions energy: -217.135 where: short stacking energy: -115.864 Base-Backbone interact. energy: 4.270 local terms energy: -182.465334 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -259.668319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.668319 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -73.194 Base-Backbone interact. energy: 0.545 local terms energy: -146.729090 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -220.158731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.158731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158731 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -67.795 Base-Backbone interact. energy: 0.318 local terms energy: -127.608703 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -190.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.673287 (E_RNA) where: Base-Base interactions energy: -57.423 where: short stacking energy: -43.515 Base-Backbone interact. energy: 1.942 local terms energy: -135.192405 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -782.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.520536 (E_RNA) where: Base-Base interactions energy: -542.931 where: short stacking energy: -223.498 Base-Backbone interact. energy: -0.537 local terms energy: -239.053317 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -74.580 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -781.562655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.562655 (E_RNA) where: Base-Base interactions energy: -532.954 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.707 local terms energy: -247.901806 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -720.721586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.721586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.721586 (E_RNA) where: Base-Base interactions energy: -480.350 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.741 local terms energy: -239.630532 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -662.917418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.917418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.917418 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -208.673 Base-Backbone interact. energy: -1.525 local terms energy: -217.310999 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -649.770325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.770325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.770325 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.830 local terms energy: -225.284734 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -428.724652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.724652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.724652 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -111.362 Base-Backbone interact. energy: -1.110 local terms energy: -179.160558 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -400.514325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514325 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -110.685 Base-Backbone interact. energy: 1.007 local terms energy: -164.448312 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -236.886412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.886412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.886412 (E_RNA) where: Base-Base interactions energy: -90.737 where: short stacking energy: -82.664 Base-Backbone interact. energy: 1.327 local terms energy: -147.477171 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -23.588 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -195.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.347012 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.562 local terms energy: -125.323092 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: 9.323 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -202.850602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.850602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.850602 (E_RNA) where: Base-Base interactions energy: -73.737 where: short stacking energy: -65.744 Base-Backbone interact. energy: -3.742 local terms energy: -125.370722 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.234 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -809.815383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.815383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.815383 (E_RNA) where: Base-Base interactions energy: -549.496 where: short stacking energy: -243.267 Base-Backbone interact. energy: 0.300 local terms energy: -260.619293 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -766.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.127323 (E_RNA) where: Base-Base interactions energy: -525.170 where: short stacking energy: -230.344 Base-Backbone interact. energy: 0.150 local terms energy: -241.107207 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -720.608145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.608145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.608145 (E_RNA) where: Base-Base interactions energy: -470.813 where: short stacking energy: -216.066 Base-Backbone interact. energy: -0.601 local terms energy: -249.194150 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -73.410 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: 334 Temperature: 1.050000 Total energy: -688.636079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.636079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.636079 (E_RNA) where: Base-Base interactions energy: -457.018 where: short stacking energy: -216.928 Base-Backbone interact. energy: -0.018 local terms energy: -231.599940 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -656.853155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.853155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.853155 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -203.332 Base-Backbone interact. energy: -1.450 local terms energy: -214.974055 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -58.482 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -460.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.545974 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.371 local terms energy: -181.730946 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -453.835459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.835459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.835459 (E_RNA) where: Base-Base interactions energy: -288.725 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.702 local terms energy: -164.408004 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -219.992200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.992200 (E_RNA) where: Base-Base interactions energy: -96.244 where: short stacking energy: -85.330 Base-Backbone interact. energy: 0.633 local terms energy: -124.380591 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -222.543078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.543078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.543078 (E_RNA) where: Base-Base interactions energy: -112.369 where: short stacking energy: -69.658 Base-Backbone interact. energy: -1.450 local terms energy: -108.723581 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -198.480549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.480549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.480549 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -72.489 Base-Backbone interact. energy: -1.851 local terms energy: -123.149569 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -798.859232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.859232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.859232 (E_RNA) where: Base-Base interactions energy: -536.368 where: short stacking energy: -219.757 Base-Backbone interact. energy: -0.609 local terms energy: -261.881753 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -755.527676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.527676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.527676 (E_RNA) where: Base-Base interactions energy: -515.578 where: short stacking energy: -225.473 Base-Backbone interact. energy: -0.747 local terms energy: -239.202674 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -718.974642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.974642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.974642 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -218.956 Base-Backbone interact. energy: 0.181 local terms energy: -230.010129 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -68.607 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -647.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.117953 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -196.404 Base-Backbone interact. energy: -1.039 local terms energy: -217.650528 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -60.010 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -650.865810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.865810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.865810 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -200.630 Base-Backbone interact. energy: -0.710 local terms energy: -216.140440 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -488.966611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966611 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.510 local terms energy: -174.975419 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -454.577346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.577346 (E_RNA) where: Base-Base interactions energy: -279.651 where: short stacking energy: -138.582 Base-Backbone interact. energy: -1.031 local terms energy: -173.895192 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -230.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.225918 (E_RNA) where: Base-Base interactions energy: -88.332 where: short stacking energy: -87.069 Base-Backbone interact. energy: 0.854 local terms energy: -142.747596 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -17.946 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -227.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115858 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.477 local terms energy: -141.231728 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -199.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.033224 (E_RNA) where: Base-Base interactions energy: -94.288 where: short stacking energy: -81.706 Base-Backbone interact. energy: 0.137 local terms energy: -104.881688 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.132 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -808.603148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.603148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.603148 (E_RNA) where: Base-Base interactions energy: -553.620 where: short stacking energy: -245.847 Base-Backbone interact. energy: -0.531 local terms energy: -254.451686 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -83.193 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -774.595098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.595098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.595098 (E_RNA) where: Base-Base interactions energy: -518.119 where: short stacking energy: -215.405 Base-Backbone interact. energy: -0.718 local terms energy: -255.758019 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -726.521506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.521506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.521506 (E_RNA) where: Base-Base interactions energy: -487.723 where: short stacking energy: -208.242 Base-Backbone interact. energy: -0.156 local terms energy: -238.642187 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -67.299 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -658.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.983101 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -195.774 Base-Backbone interact. energy: 1.517 local terms energy: -217.419024 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -635.376330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.376330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.376330 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -186.726 Base-Backbone interact. energy: -2.161 local terms energy: -228.954830 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -55.920 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -528.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.194959 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.813 local terms energy: -175.684593 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -459.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.647126 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -105.201 Base-Backbone interact. energy: -1.500 local terms energy: -176.242959 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -249.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146197 (E_RNA) where: Base-Base interactions energy: -109.730 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.020 local terms energy: -139.395910 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -17.511 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -217.315464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.315464 (E_RNA) where: Base-Base interactions energy: -76.315 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.361 local terms energy: -140.640060 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.652 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -196.660839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.660839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.660839 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -61.419 Base-Backbone interact. energy: -1.397 local terms energy: -124.661525 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -804.641658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.641658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.641658 (E_RNA) where: Base-Base interactions energy: -552.524 where: short stacking energy: -235.265 Base-Backbone interact. energy: -0.588 local terms energy: -251.529400 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -77.286 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -772.597360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.597360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.597360 (E_RNA) where: Base-Base interactions energy: -512.805 where: short stacking energy: -220.250 Base-Backbone interact. energy: -0.276 local terms energy: -259.516612 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -77.834 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -730.726861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.726861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.726861 (E_RNA) where: Base-Base interactions energy: -489.655 where: short stacking energy: -213.253 Base-Backbone interact. energy: 1.281 local terms energy: -242.352723 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -684.897485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.897485 (E_RNA) where: Base-Base interactions energy: -457.248 where: short stacking energy: -223.549 Base-Backbone interact. energy: -0.268 local terms energy: -227.381924 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -625.912113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.912113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.912113 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -190.061 Base-Backbone interact. energy: 0.267 local terms energy: -222.259773 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -515.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186110 (E_RNA) where: Base-Base interactions energy: -320.126 where: short stacking energy: -131.970 Base-Backbone interact. energy: -0.820 local terms energy: -194.240232 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -40.000 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -461.510136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.510136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510136 (E_RNA) where: Base-Base interactions energy: -286.762 where: short stacking energy: -123.700 Base-Backbone interact. energy: 0.029 local terms energy: -174.776789 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -225.369076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.369076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.369076 (E_RNA) where: Base-Base interactions energy: -81.833 where: short stacking energy: -78.696 Base-Backbone interact. energy: -1.160 local terms energy: -142.375930 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -250.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232225 (E_RNA) where: Base-Base interactions energy: -118.226 where: short stacking energy: -77.600 Base-Backbone interact. energy: 0.581 local terms energy: -132.587961 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -193.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331641 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.242 local terms energy: -131.930584 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: 5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -803.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.620279 (E_RNA) where: Base-Base interactions energy: -544.357 where: short stacking energy: -240.742 Base-Backbone interact. energy: -0.590 local terms energy: -258.674116 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -766.252166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.252166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.252166 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -207.496 Base-Backbone interact. energy: -1.073 local terms energy: -253.831531 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -73.209 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -708.069358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.069358 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -213.007 Base-Backbone interact. energy: -0.917 local terms energy: -235.447111 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -67.310 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -675.143344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.143344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143344 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -197.172 Base-Backbone interact. energy: -1.159 local terms energy: -233.368796 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -645.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.137208 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -197.898 Base-Backbone interact. energy: -1.581 local terms energy: -226.263775 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -60.041 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -496.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602007 (E_RNA) where: Base-Base interactions energy: -309.361 where: short stacking energy: -136.375 Base-Backbone interact. energy: 0.660 local terms energy: -187.901027 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -38.727 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -393.644994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.644994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.644994 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -91.715 Base-Backbone interact. energy: -1.877 local terms energy: -166.586328 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -225.444887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.444887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.444887 (E_RNA) where: Base-Base interactions energy: -77.194 where: short stacking energy: -44.869 Base-Backbone interact. energy: -1.308 local terms energy: -146.943638 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -23.698 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -248.475129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.475129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.475129 (E_RNA) where: Base-Base interactions energy: -111.887 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.459 local terms energy: -136.128562 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -202.728819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.728819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.728819 (E_RNA) where: Base-Base interactions energy: -88.034 where: short stacking energy: -69.935 Base-Backbone interact. energy: 1.395 local terms energy: -116.089064 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -791.263210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.263210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.263210 (E_RNA) where: Base-Base interactions energy: -547.137 where: short stacking energy: -226.012 Base-Backbone interact. energy: -1.568 local terms energy: -242.557826 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -738.340274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.340274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.340274 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -215.878 Base-Backbone interact. energy: -0.851 local terms energy: -253.617617 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -749.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381688 (E_RNA) where: Base-Base interactions energy: -505.584 where: short stacking energy: -218.067 Base-Backbone interact. energy: -1.107 local terms energy: -242.690361 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -69.207 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -695.899126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.899126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.899126 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -211.385 Base-Backbone interact. energy: -0.233 local terms energy: -244.419712 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -640.626755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.626755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.626755 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -203.704 Base-Backbone interact. energy: -1.214 local terms energy: -216.445541 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -525.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104906 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.396 local terms energy: -200.342020 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -43.586 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -377.034772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.034772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.034772 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.429 local terms energy: -181.340470 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -231.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.731478 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.813 local terms energy: -142.481533 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -17.702 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: 339 Temperature: 1.300000 Total energy: -216.482679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.482679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.482679 (E_RNA) where: Base-Base interactions energy: -84.138 where: short stacking energy: -59.861 Base-Backbone interact. energy: 2.199 local terms energy: -134.544410 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -188.955504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.955504 (E_RNA) where: Base-Base interactions energy: -67.967 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.091 local terms energy: -120.896935 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: 5.934 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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -820.730609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.730609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.730609 (E_RNA) where: Base-Base interactions energy: -554.484 where: short stacking energy: -234.048 Base-Backbone interact. energy: -1.115 local terms energy: -265.132417 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -754.375329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.375329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.375329 (E_RNA) where: Base-Base interactions energy: -514.474 where: short stacking energy: -209.070 Base-Backbone interact. energy: -1.183 local terms energy: -238.718558 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -760.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.770109 (E_RNA) where: Base-Base interactions energy: -508.489 where: short stacking energy: -198.681 Base-Backbone interact. energy: -2.038 local terms energy: -250.242787 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -698.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.820607 (E_RNA) where: Base-Base interactions energy: -452.478 where: short stacking energy: -191.296 Base-Backbone interact. energy: -1.277 local terms energy: -245.065722 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -651.155038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.155038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.155038 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -202.273 Base-Backbone interact. energy: 2.073 local terms energy: -214.769530 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -519.015234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015234 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.816 local terms energy: -186.405186 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -352.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.628852 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -98.993 Base-Backbone interact. energy: -2.379 local terms energy: -148.759953 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -20.348 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: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -255.700560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.700560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700560 (E_RNA) where: Base-Base interactions energy: -107.164 where: short stacking energy: -73.686 Base-Backbone interact. energy: -1.503 local terms energy: -147.033375 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -29.755 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -200.835283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835283 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -50.920 Base-Backbone interact. energy: -1.121 local terms energy: -127.873449 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: 6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -195.930467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.930467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.930467 (E_RNA) where: Base-Base interactions energy: -86.486 where: short stacking energy: -55.982 Base-Backbone interact. energy: -2.370 local terms energy: -107.073977 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: 14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -802.049674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.049674 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -229.423 Base-Backbone interact. energy: -0.412 local terms energy: -270.952613 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -759.231265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.231265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.231265 (E_RNA) where: Base-Base interactions energy: -515.992 where: short stacking energy: -209.835 Base-Backbone interact. energy: 2.439 local terms energy: -245.678207 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -65.951 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -748.317569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.317569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.317569 (E_RNA) where: Base-Base interactions energy: -498.454 where: short stacking energy: -215.588 Base-Backbone interact. energy: -1.760 local terms energy: -248.103030 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -699.418455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.418455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.418455 (E_RNA) where: Base-Base interactions energy: -468.318 where: short stacking energy: -221.572 Base-Backbone interact. energy: -0.396 local terms energy: -230.703938 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -73.222 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -631.221613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.221613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.221613 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.807 local terms energy: -230.112416 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -517.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.790441 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.609 local terms energy: -194.894693 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -365.725491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.725491 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -104.785 Base-Backbone interact. energy: 3.364 local terms energy: -161.240474 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -20.633 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -268.480550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480550 (E_RNA) where: Base-Base interactions energy: -108.330 where: short stacking energy: -74.739 Base-Backbone interact. energy: -0.095 local terms energy: -160.055174 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -29.195 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -189.516496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.516496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.516496 (E_RNA) where: Base-Base interactions energy: -79.188 where: short stacking energy: -66.726 Base-Backbone interact. energy: 2.844 local terms energy: -113.172833 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -192.669820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669820 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.090 local terms energy: -129.758212 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -804.832822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.832822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.832822 (E_RNA) where: Base-Base interactions energy: -551.107 where: short stacking energy: -226.759 Base-Backbone interact. energy: -1.681 local terms energy: -252.045264 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -77.436 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -763.934558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.934558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.934558 (E_RNA) where: Base-Base interactions energy: -527.096 where: short stacking energy: -217.449 Base-Backbone interact. energy: -0.156 local terms energy: -236.682526 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -68.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -742.422422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.422422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.422422 (E_RNA) where: Base-Base interactions energy: -504.134 where: short stacking energy: -218.282 Base-Backbone interact. energy: -0.783 local terms energy: -237.505750 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -685.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.609465 (E_RNA) where: Base-Base interactions energy: -458.002 where: short stacking energy: -211.180 Base-Backbone interact. energy: -0.588 local terms energy: -227.019047 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -652.181747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.181747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.181747 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -186.926 Base-Backbone interact. energy: -1.394 local terms energy: -233.330742 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -63.768 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -511.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662738 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.949 local terms energy: -187.936370 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -363.661514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661514 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.746 local terms energy: -153.111104 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -223.974154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.974154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.974154 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.894 local terms energy: -119.535989 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: 7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -217.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496436 (E_RNA) where: Base-Base interactions energy: -85.558 where: short stacking energy: -68.936 Base-Backbone interact. energy: -1.009 local terms energy: -130.928938 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -19.696 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -203.037773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.037773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.037773 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.200 local terms energy: -130.132076 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -15.213 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -804.985053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.985053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.985053 (E_RNA) where: Base-Base interactions energy: -525.299 where: short stacking energy: -219.727 Base-Backbone interact. energy: -1.372 local terms energy: -278.314172 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -82.449 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -746.459754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.459754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.459754 (E_RNA) where: Base-Base interactions energy: -501.421 where: short stacking energy: -211.161 Base-Backbone interact. energy: -0.428 local terms energy: -244.610748 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -729.973577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.973577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.973577 (E_RNA) where: Base-Base interactions energy: -495.010 where: short stacking energy: -220.028 Base-Backbone interact. energy: -0.229 local terms energy: -234.734422 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -666.949789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.949789 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -203.307 Base-Backbone interact. energy: -0.599 local terms energy: -240.847959 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -63.727 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -660.369208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.369208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.369208 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -202.481 Base-Backbone interact. energy: -0.635 local terms energy: -223.323288 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -506.761912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.761912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761912 (E_RNA) where: Base-Base interactions energy: -318.527 where: short stacking energy: -151.733 Base-Backbone interact. energy: -1.071 local terms energy: -187.164020 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -375.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.659025 (E_RNA) where: Base-Base interactions energy: -217.310 where: short stacking energy: -101.352 Base-Backbone interact. energy: -1.038 local terms energy: -157.310613 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -231.901580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.901580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.901580 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -82.592 Base-Backbone interact. energy: 4.483 local terms energy: -149.759984 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -222.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387919 (E_RNA) where: Base-Base interactions energy: -87.957 where: short stacking energy: -65.517 Base-Backbone interact. energy: 0.255 local terms energy: -134.685356 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -20.577 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -192.600812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600812 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.665 local terms energy: -127.197284 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: 1.263 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -811.247565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.247565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.247565 (E_RNA) where: Base-Base interactions energy: -544.631 where: short stacking energy: -234.964 Base-Backbone interact. energy: -2.203 local terms energy: -264.412774 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -747.307334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.307334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.307334 (E_RNA) where: Base-Base interactions energy: -489.748 where: short stacking energy: -208.472 Base-Backbone interact. energy: -2.680 local terms energy: -254.879173 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -66.523 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -717.713807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.713807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.713807 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -202.955 Base-Backbone interact. energy: -0.294 local terms energy: -230.160231 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -693.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.773353 (E_RNA) where: Base-Base interactions energy: -463.307 where: short stacking energy: -209.306 Base-Backbone interact. energy: 4.873 local terms energy: -235.339276 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -638.517016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.517016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.517016 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -191.665 Base-Backbone interact. energy: -0.834 local terms energy: -210.268341 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -53.979 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -524.199944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199944 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -155.152 Base-Backbone interact. energy: 0.921 local terms energy: -200.528355 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -375.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374862 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -105.836 Base-Backbone interact. energy: -2.352 local terms energy: -167.348988 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -227.611225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611225 (E_RNA) where: Base-Base interactions energy: -84.146 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.298 local terms energy: -143.166949 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -25.598 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -216.862593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.862593 (E_RNA) where: Base-Base interactions energy: -96.166 where: short stacking energy: -67.339 Base-Backbone interact. energy: 1.706 local terms energy: -122.402649 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.575 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -199.526414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.526414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.526414 (E_RNA) where: Base-Base interactions energy: -74.349 where: short stacking energy: -52.305 Base-Backbone interact. energy: -0.662 local terms energy: -124.515087 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -808.246748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.246748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.246748 (E_RNA) where: Base-Base interactions energy: -543.540 where: short stacking energy: -230.069 Base-Backbone interact. energy: -1.469 local terms energy: -263.237430 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -79.175 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -747.359067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.359067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.359067 (E_RNA) where: Base-Base interactions energy: -508.300 where: short stacking energy: -227.624 Base-Backbone interact. energy: 0.181 local terms energy: -239.239530 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -709.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.676972 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -216.522 Base-Backbone interact. energy: 0.136 local terms energy: -230.467428 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -67.968 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -652.521416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.521416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.521416 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -196.161 Base-Backbone interact. energy: -0.221 local terms energy: -223.360623 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -61.131 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -646.390551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.390551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.390551 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -189.644 Base-Backbone interact. energy: -0.556 local terms energy: -213.602675 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -59.409 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -505.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443209 (E_RNA) where: Base-Base interactions energy: -340.626 where: short stacking energy: -153.379 Base-Backbone interact. energy: -1.119 local terms energy: -163.697912 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -365.789743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.789743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789743 (E_RNA) where: Base-Base interactions energy: -211.577 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.734 local terms energy: -153.479146 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -231.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.976881 (E_RNA) where: Base-Base interactions energy: -91.427 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.484 local terms energy: -140.066359 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -23.109 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -220.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131933 (E_RNA) where: Base-Base interactions energy: -106.495 where: short stacking energy: -81.300 Base-Backbone interact. energy: 0.533 local terms energy: -114.169893 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: 9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -213.273707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.273707 (E_RNA) where: Base-Base interactions energy: -75.685 where: short stacking energy: -58.184 Base-Backbone interact. energy: -1.472 local terms energy: -136.117344 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -26.904 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -804.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.292915 (E_RNA) where: Base-Base interactions energy: -547.128 where: short stacking energy: -229.192 Base-Backbone interact. energy: -1.292 local terms energy: -255.872831 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -752.181900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.181900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.181900 (E_RNA) where: Base-Base interactions energy: -507.673 where: short stacking energy: -224.141 Base-Backbone interact. energy: -0.629 local terms energy: -243.879620 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -73.850 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -722.873603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.873603 (E_RNA) where: Base-Base interactions energy: -485.995 where: short stacking energy: -195.859 Base-Backbone interact. energy: 0.132 local terms energy: -237.010988 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -666.022231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.022231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.022231 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -202.352 Base-Backbone interact. energy: -0.783 local terms energy: -219.270116 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -696.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.761153 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.789 local terms energy: -250.356914 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -481.957075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957075 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.643 local terms energy: -173.450263 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -338.096303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.096303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.096303 (E_RNA) where: Base-Base interactions energy: -185.742 where: short stacking energy: -118.674 Base-Backbone interact. energy: -1.115 local terms energy: -151.238819 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -16.809 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -219.427807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.427807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.427807 (E_RNA) where: Base-Base interactions energy: -80.916 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.664 local terms energy: -137.847054 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -212.121749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121749 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -69.546 Base-Backbone interact. energy: 0.412 local terms energy: -124.742973 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: 0.107 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -206.816163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.816163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.816163 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -53.608 Base-Backbone interact. energy: -2.221 local terms energy: -117.755855 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.851 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -807.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.020211 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -238.457 Base-Backbone interact. energy: -1.834 local terms energy: -263.320031 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -746.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.475364 (E_RNA) where: Base-Base interactions energy: -508.565 where: short stacking energy: -206.568 Base-Backbone interact. energy: -1.048 local terms energy: -236.863108 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -66.577 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -725.730350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.730350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.730350 (E_RNA) where: Base-Base interactions energy: -506.568 where: short stacking energy: -205.319 Base-Backbone interact. energy: -1.214 local terms energy: -217.948048 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -66.462 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -689.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.157539 (E_RNA) where: Base-Base interactions energy: -457.082 where: short stacking energy: -199.343 Base-Backbone interact. energy: -0.519 local terms energy: -231.556513 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -653.650276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.650276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.650276 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -186.533 Base-Backbone interact. energy: -0.575 local terms energy: -230.618915 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -60.484 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -478.223020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.223020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223020 (E_RNA) where: Base-Base interactions energy: -298.430 where: short stacking energy: -125.945 Base-Backbone interact. energy: 3.992 local terms energy: -183.785403 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -23.458 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -374.172697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172697 (E_RNA) where: Base-Base interactions energy: -202.107 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.978 local terms energy: -171.087689 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -249.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.648647 (E_RNA) where: Base-Base interactions energy: -108.326 where: short stacking energy: -81.009 Base-Backbone interact. energy: 0.215 local terms energy: -141.537672 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -21.907 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -227.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.664508 (E_RNA) where: Base-Base interactions energy: -80.318 where: short stacking energy: -60.656 Base-Backbone interact. energy: -2.040 local terms energy: -145.307031 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -3.607 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -202.086777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.086777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.086777 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -74.776 Base-Backbone interact. energy: 0.674 local terms energy: -125.869274 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.240 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -812.828300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.828300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.828300 (E_RNA) where: Base-Base interactions energy: -546.783 where: short stacking energy: -246.363 Base-Backbone interact. energy: -1.227 local terms energy: -264.817827 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -83.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -744.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.330817 (E_RNA) where: Base-Base interactions energy: -498.073 where: short stacking energy: -214.094 Base-Backbone interact. energy: -2.348 local terms energy: -243.909443 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -748.688543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.688543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.688543 (E_RNA) where: Base-Base interactions energy: -509.749 where: short stacking energy: -216.294 Base-Backbone interact. energy: -0.438 local terms energy: -238.501342 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -67.098 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -689.232528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.232528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.232528 (E_RNA) where: Base-Base interactions energy: -458.177 where: short stacking energy: -220.787 Base-Backbone interact. energy: -0.504 local terms energy: -230.551239 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -73.880 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -651.062856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.062856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.062856 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -203.232 Base-Backbone interact. energy: -1.910 local terms energy: -230.309007 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -65.441 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -476.311238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.311238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.311238 (E_RNA) where: Base-Base interactions energy: -299.914 where: short stacking energy: -136.519 Base-Backbone interact. energy: -1.115 local terms energy: -175.281545 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -361.575128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.575128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575128 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.350 local terms energy: -164.019422 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -265.144180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.144180 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -81.343 Base-Backbone interact. energy: 1.047 local terms energy: -127.235201 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.077 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -215.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080861 (E_RNA) where: Base-Base interactions energy: -77.439 where: short stacking energy: -62.126 Base-Backbone interact. energy: 2.925 local terms energy: -140.567419 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -198.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.712089 (E_RNA) where: Base-Base interactions energy: -62.248 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.491 local terms energy: -135.973304 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: 6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -814.224191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.224191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.224191 (E_RNA) where: Base-Base interactions energy: -552.325 where: short stacking energy: -234.596 Base-Backbone interact. energy: -0.837 local terms energy: -261.062584 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -79.387 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -771.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.458524 (E_RNA) where: Base-Base interactions energy: -524.231 where: short stacking energy: -219.203 Base-Backbone interact. energy: -0.170 local terms energy: -247.057144 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -72.851 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -733.440749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.440749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.440749 (E_RNA) where: Base-Base interactions energy: -494.157 where: short stacking energy: -209.972 Base-Backbone interact. energy: -0.849 local terms energy: -238.434812 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -672.804001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.804001 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -215.938 Base-Backbone interact. energy: -0.936 local terms energy: -238.732674 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -635.340884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.340884 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.102 local terms energy: -220.798531 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -504.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136598 (E_RNA) where: Base-Base interactions energy: -319.487 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.699 local terms energy: -183.950573 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -380.400988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.400988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.400988 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -98.205 Base-Backbone interact. energy: -1.278 local terms energy: -174.497300 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -222.233528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.233528 (E_RNA) where: Base-Base interactions energy: -82.585 where: short stacking energy: -74.917 Base-Backbone interact. energy: 1.084 local terms energy: -140.732458 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -304.742023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742023 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.355 local terms energy: -177.198295 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -18.330 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: 349 Temperature: 1.350000 Total energy: -186.272438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.272438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.272438 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.996 local terms energy: -121.931041 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -30.269 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -808.868022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.868022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868022 (E_RNA) where: Base-Base interactions energy: -537.689 where: short stacking energy: -232.743 Base-Backbone interact. energy: -0.993 local terms energy: -270.185761 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -760.232726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.232726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.232726 (E_RNA) where: Base-Base interactions energy: -508.656 where: short stacking energy: -212.639 Base-Backbone interact. energy: -1.366 local terms energy: -250.210691 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -74.816 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: 350 Temperature: 1.000000 Total energy: -738.652027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.652027 (E_RNA) where: Base-Base interactions energy: -490.541 where: short stacking energy: -220.586 Base-Backbone interact. energy: -1.618 local terms energy: -246.493232 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -668.188754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.188754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.188754 (E_RNA) where: Base-Base interactions energy: -449.329 where: short stacking energy: -198.803 Base-Backbone interact. energy: -0.578 local terms energy: -218.281143 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -622.454153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.454153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.454153 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -184.241 Base-Backbone interact. energy: -1.256 local terms energy: -226.326398 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -58.680 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -558.136427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136427 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -142.240 Base-Backbone interact. energy: 0.791 local terms energy: -186.567163 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -377.603856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.603856 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.096 local terms energy: -148.647668 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -19.227 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -208.516262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516262 (E_RNA) where: Base-Base interactions energy: -79.766 where: short stacking energy: -66.126 Base-Backbone interact. energy: 0.067 local terms energy: -128.817623 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: 8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -316.330907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.330907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.330907 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.333 local terms energy: -148.864249 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -15.306 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -210.663634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.663634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.663634 (E_RNA) where: Base-Base interactions energy: -87.569 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.143 local terms energy: -122.950957 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -805.850412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.850412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.850412 (E_RNA) where: Base-Base interactions energy: -546.585 where: short stacking energy: -234.140 Base-Backbone interact. energy: -0.221 local terms energy: -259.044251 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -771.541693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.541693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.541693 (E_RNA) where: Base-Base interactions energy: -523.983 where: short stacking energy: -217.442 Base-Backbone interact. energy: 1.060 local terms energy: -248.618727 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -729.756024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.756024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.756024 (E_RNA) where: Base-Base interactions energy: -505.100 where: short stacking energy: -206.680 Base-Backbone interact. energy: -0.447 local terms energy: -224.208702 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -645.137209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.137209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.137209 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -198.914 Base-Backbone interact. energy: -0.286 local terms energy: -220.070985 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -60.202 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -632.411654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.411654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.411654 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -184.201 Base-Backbone interact. energy: -0.452 local terms energy: -230.413416 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -64.118 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -570.573329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573329 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -156.898 Base-Backbone interact. energy: -1.242 local terms energy: -186.278105 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -367.546056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546056 (E_RNA) where: Base-Base interactions energy: -210.627 where: short stacking energy: -104.980 Base-Backbone interact. energy: 1.164 local terms energy: -158.083000 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -319.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.423749 (E_RNA) where: Base-Base interactions energy: -163.186 where: short stacking energy: -94.940 Base-Backbone interact. energy: -1.242 local terms energy: -154.995688 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -215.400576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.400576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.400576 (E_RNA) where: Base-Base interactions energy: -88.844 where: short stacking energy: -53.868 Base-Backbone interact. energy: 0.469 local terms energy: -127.025415 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -13.444 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -238.414734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.414734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.414734 (E_RNA) where: Base-Base interactions energy: -102.581 where: short stacking energy: -58.931 Base-Backbone interact. energy: 0.494 local terms energy: -136.327878 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -808.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.418582 (E_RNA) where: Base-Base interactions energy: -550.727 where: short stacking energy: -238.552 Base-Backbone interact. energy: -1.633 local terms energy: -256.058403 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -769.551512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.551512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.551512 (E_RNA) where: Base-Base interactions energy: -519.666 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.171 local terms energy: -249.714773 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -72.219 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -733.693736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.693736 (E_RNA) where: Base-Base interactions energy: -507.938 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.877 local terms energy: -223.879354 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -68.735 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -663.515170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.515170 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -198.617 Base-Backbone interact. energy: -0.919 local terms energy: -219.585925 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -61.722 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: 352 Temperature: 1.100000 Total energy: -629.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.402379 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -184.113 Base-Backbone interact. energy: -0.559 local terms energy: -197.508403 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -60.545 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -575.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976072 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -151.904 Base-Backbone interact. energy: -1.222 local terms energy: -198.285961 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -310.458688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.458688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.458688 (E_RNA) where: Base-Base interactions energy: -146.145 where: short stacking energy: -84.648 Base-Backbone interact. energy: 0.716 local terms energy: -165.029641 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -338.826096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.826096 (E_RNA) where: Base-Base interactions energy: -173.653 where: short stacking energy: -71.057 Base-Backbone interact. energy: -2.209 local terms energy: -162.964331 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -200.886833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.886833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886833 (E_RNA) where: Base-Base interactions energy: -68.319 where: short stacking energy: -64.119 Base-Backbone interact. energy: 0.348 local terms energy: -132.915426 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -12.774 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -206.928405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.928405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.928405 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -45.312 Base-Backbone interact. energy: 1.177 local terms energy: -146.556848 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -811.306715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.306715 (E_RNA) where: Base-Base interactions energy: -548.567 where: short stacking energy: -241.955 Base-Backbone interact. energy: -0.688 local terms energy: -262.051336 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -80.010 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -773.609112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.609112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.609112 (E_RNA) where: Base-Base interactions energy: -519.845 where: short stacking energy: -222.666 Base-Backbone interact. energy: -0.978 local terms energy: -252.786217 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -76.066 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: 353 Temperature: 1.000000 Total energy: -722.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.363582 (E_RNA) where: Base-Base interactions energy: -473.120 where: short stacking energy: -204.718 Base-Backbone interact. energy: -0.958 local terms energy: -248.286291 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -73.267 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -666.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.428615 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -196.800 Base-Backbone interact. energy: -0.533 local terms energy: -219.304402 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -644.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599759 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -179.247 Base-Backbone interact. energy: -0.527 local terms energy: -221.858930 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -556.725404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725404 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.614 local terms energy: -190.368232 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -319.995741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995741 (E_RNA) where: Base-Base interactions energy: -158.141 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.611 local terms energy: -161.244159 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -355.220075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.220075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.220075 (E_RNA) where: Base-Base interactions energy: -209.233 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.320 local terms energy: -145.667056 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -221.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.044851 (E_RNA) where: Base-Base interactions energy: -94.085 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.658 local terms energy: -126.301454 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -194.554601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.554601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.554601 (E_RNA) where: Base-Base interactions energy: -69.757 where: short stacking energy: -67.901 Base-Backbone interact. energy: 0.259 local terms energy: -125.056576 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.663 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -801.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.852326 (E_RNA) where: Base-Base interactions energy: -561.492 where: short stacking energy: -223.846 Base-Backbone interact. energy: -1.334 local terms energy: -239.026700 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -782.742719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.742719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.742719 (E_RNA) where: Base-Base interactions energy: -533.587 where: short stacking energy: -228.100 Base-Backbone interact. energy: -0.142 local terms energy: -249.013929 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -736.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.897284 (E_RNA) where: Base-Base interactions energy: -492.706 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.738 local terms energy: -243.453706 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -73.134 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -699.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672511 (E_RNA) where: Base-Base interactions energy: -457.519 where: short stacking energy: -199.235 Base-Backbone interact. energy: -1.258 local terms energy: -240.895251 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -646.926744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926744 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -196.532 Base-Backbone interact. energy: 0.292 local terms energy: -226.317711 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -61.654 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: 354 Temperature: 1.150000 Total energy: -502.671407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671407 (E_RNA) where: Base-Base interactions energy: -321.655 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.580 local terms energy: -180.435613 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -404.207290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.207290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.207290 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -107.519 Base-Backbone interact. energy: -1.484 local terms energy: -200.034423 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -25.075 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -279.982943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.982943 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -81.678 Base-Backbone interact. energy: -1.149 local terms energy: -150.931056 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -9.032 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -216.430570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.430570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.430570 (E_RNA) where: Base-Base interactions energy: -109.924 where: short stacking energy: -83.749 Base-Backbone interact. energy: 4.713 local terms energy: -111.220176 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.882 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -189.966078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.966078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966078 (E_RNA) where: Base-Base interactions energy: -57.733 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.858 local terms energy: -131.375540 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: 12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -807.204326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.204326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.204326 (E_RNA) where: Base-Base interactions energy: -539.337 where: short stacking energy: -226.929 Base-Backbone interact. energy: -2.833 local terms energy: -265.035031 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -772.173931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.173931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.173931 (E_RNA) where: Base-Base interactions energy: -538.287 where: short stacking energy: -220.650 Base-Backbone interact. energy: -1.135 local terms energy: -232.752840 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -73.288 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -732.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.518111 (E_RNA) where: Base-Base interactions energy: -487.777 where: short stacking energy: -210.517 Base-Backbone interact. energy: 0.334 local terms energy: -245.074459 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -71.548 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -668.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.665642 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -201.537 Base-Backbone interact. energy: 2.527 local terms energy: -237.150322 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -644.997029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.997029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.997029 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -193.447 Base-Backbone interact. energy: -1.293 local terms energy: -209.987988 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -59.356 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -493.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757057 (E_RNA) where: Base-Base interactions energy: -304.610 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.029 local terms energy: -189.118558 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -387.152913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.152913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.152913 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.844 local terms energy: -153.753645 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -288.016983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.016983 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.376 local terms energy: -144.542185 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -222.560225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.560225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560225 (E_RNA) where: Base-Base interactions energy: -81.916 where: short stacking energy: -51.128 Base-Backbone interact. energy: 0.718 local terms energy: -141.362504 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -16.055 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -201.233432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.233432 (E_RNA) where: Base-Base interactions energy: -93.640 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.370 local terms energy: -107.222689 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -791.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.354228 (E_RNA) where: Base-Base interactions energy: -549.236 where: short stacking energy: -235.054 Base-Backbone interact. energy: -1.236 local terms energy: -240.882287 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -777.319713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.319713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.319713 (E_RNA) where: Base-Base interactions energy: -528.796 where: short stacking energy: -213.356 Base-Backbone interact. energy: -2.152 local terms energy: -246.371668 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -739.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.228292 (E_RNA) where: Base-Base interactions energy: -487.991 where: short stacking energy: -204.770 Base-Backbone interact. energy: 0.481 local terms energy: -251.718963 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -74.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -645.226466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.226466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.226466 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -198.596 Base-Backbone interact. energy: -1.520 local terms energy: -230.947265 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.147 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -617.190754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.190754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190754 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -184.640 Base-Backbone interact. energy: -0.416 local terms energy: -222.270806 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -57.363 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -531.730006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730006 (E_RNA) where: Base-Base interactions energy: -339.404 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.820 local terms energy: -191.505396 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -377.653508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.653508 (E_RNA) where: Base-Base interactions energy: -202.925 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.811 local terms energy: -173.917401 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -257.883741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.883741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.883741 (E_RNA) where: Base-Base interactions energy: -113.245 where: short stacking energy: -67.963 Base-Backbone interact. energy: -1.309 local terms energy: -143.329770 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -202.750625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.750625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.750625 (E_RNA) where: Base-Base interactions energy: -72.177 where: short stacking energy: -65.012 Base-Backbone interact. energy: -1.440 local terms energy: -129.133181 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.756 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -215.487182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.487182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.487182 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -76.855 Base-Backbone interact. energy: -1.716 local terms energy: -125.585066 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -23.706 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -808.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.265367 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -231.664 Base-Backbone interact. energy: -0.546 local terms energy: -261.369040 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -785.361857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.361857 (E_RNA) where: Base-Base interactions energy: -541.729 where: short stacking energy: -233.840 Base-Backbone interact. energy: -0.362 local terms energy: -243.271080 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -74.850 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -744.519094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.519094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.519094 (E_RNA) where: Base-Base interactions energy: -513.090 where: short stacking energy: -230.085 Base-Backbone interact. energy: -0.555 local terms energy: -230.874479 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -658.108934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.108934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.108934 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -199.442 Base-Backbone interact. energy: -0.610 local terms energy: -218.981694 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -65.968 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -606.973657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.973657 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.644 local terms energy: -214.391368 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -57.080 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -509.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345253 (E_RNA) where: Base-Base interactions energy: -328.953 where: short stacking energy: -145.701 Base-Backbone interact. energy: -1.187 local terms energy: -179.206009 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -28.628 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -361.893406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.893406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893406 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.363 local terms energy: -173.905523 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -215.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.507130 (E_RNA) where: Base-Base interactions energy: -82.430 where: short stacking energy: -50.624 Base-Backbone interact. energy: 0.603 local terms energy: -133.680647 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: 7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -201.382718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.382718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.382718 (E_RNA) where: Base-Base interactions energy: -79.736 where: short stacking energy: -76.653 Base-Backbone interact. energy: -1.533 local terms energy: -120.114311 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: 12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -212.188079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.188079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.188079 (E_RNA) where: Base-Base interactions energy: -95.893 where: short stacking energy: -53.203 Base-Backbone interact. energy: 1.229 local terms energy: -117.524669 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -14.643 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -811.439944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.439944 (E_RNA) where: Base-Base interactions energy: -537.649 where: short stacking energy: -232.892 Base-Backbone interact. energy: -1.113 local terms energy: -272.677504 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -82.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -779.174384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.174384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.174384 (E_RNA) where: Base-Base interactions energy: -534.805 where: short stacking energy: -236.059 Base-Backbone interact. energy: -1.026 local terms energy: -243.343584 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -731.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.762992 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -210.186 Base-Backbone interact. energy: 0.005 local terms energy: -245.209087 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -639.879175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.879175 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -197.307 Base-Backbone interact. energy: 0.489 local terms energy: -208.442816 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -610.711602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.711602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711602 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.456 local terms energy: -211.333632 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -493.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257856 (E_RNA) where: Base-Base interactions energy: -316.044 where: short stacking energy: -150.634 Base-Backbone interact. energy: -1.101 local terms energy: -176.112870 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -34.022 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -371.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.096049 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.192 local terms energy: -174.024734 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -271.907542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.907542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.907542 (E_RNA) where: Base-Base interactions energy: -124.177 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.228 local terms energy: -147.502132 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -204.523986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.523986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523986 (E_RNA) where: Base-Base interactions energy: -84.309 where: short stacking energy: -53.911 Base-Backbone interact. energy: -1.377 local terms energy: -118.837224 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -16.953 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -194.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.354707 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -62.954 Base-Backbone interact. energy: -1.464 local terms energy: -125.825279 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -807.370713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.370713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.370713 (E_RNA) where: Base-Base interactions energy: -557.511 where: short stacking energy: -241.713 Base-Backbone interact. energy: -1.095 local terms energy: -248.764513 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -771.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.571704 (E_RNA) where: Base-Base interactions energy: -525.506 where: short stacking energy: -225.489 Base-Backbone interact. energy: -1.509 local terms energy: -244.557535 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -718.916048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.916048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.916048 (E_RNA) where: Base-Base interactions energy: -492.165 where: short stacking energy: -218.684 Base-Backbone interact. energy: -0.721 local terms energy: -226.029535 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -643.700151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.700151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700151 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -204.462 Base-Backbone interact. energy: -1.293 local terms energy: -221.164491 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -65.655 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: 359 Temperature: 1.100000 Total energy: -647.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.690936 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -206.838 Base-Backbone interact. energy: 1.575 local terms energy: -211.618228 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -66.399 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -504.206608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.206608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206608 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.859 local terms energy: -177.769764 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -33.769 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -378.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290607 (E_RNA) where: Base-Base interactions energy: -199.249 where: short stacking energy: -93.082 Base-Backbone interact. energy: -2.856 local terms energy: -176.185895 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -215.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.629291 (E_RNA) where: Base-Base interactions energy: -91.195 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.533 local terms energy: -123.900875 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -25.181 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -225.035043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.035043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035043 (E_RNA) where: Base-Base interactions energy: -91.172 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.251 local terms energy: -133.611748 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: 8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -186.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.701987 (E_RNA) where: Base-Base interactions energy: -82.704 where: short stacking energy: -69.861 Base-Backbone interact. energy: 0.851 local terms energy: -104.849064 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: 0.665 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -818.070166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.070166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.070166 (E_RNA) where: Base-Base interactions energy: -552.298 where: short stacking energy: -232.314 Base-Backbone interact. energy: -1.086 local terms energy: -264.685780 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -78.690 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -773.020938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.020938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.020938 (E_RNA) where: Base-Base interactions energy: -529.748 where: short stacking energy: -223.867 Base-Backbone interact. energy: -0.927 local terms energy: -242.346389 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -75.382 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -747.227973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.227973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.227973 (E_RNA) where: Base-Base interactions energy: -500.554 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.400 local terms energy: -246.273610 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -647.837437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.837437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.837437 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -186.761 Base-Backbone interact. energy: -0.395 local terms energy: -239.000782 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -644.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.461728 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -201.099 Base-Backbone interact. energy: -1.280 local terms energy: -223.165410 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -502.902060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902060 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.280 local terms energy: -200.401798 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -356.342458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.342458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342458 (E_RNA) where: Base-Base interactions energy: -185.388 where: short stacking energy: -91.389 Base-Backbone interact. energy: -1.515 local terms energy: -169.439679 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -235.017555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.017555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.017555 (E_RNA) where: Base-Base interactions energy: -86.546 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.069 local terms energy: -148.402325 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -33.732 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -212.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.272927 (E_RNA) where: Base-Base interactions energy: -73.358 where: short stacking energy: -62.829 Base-Backbone interact. energy: -1.340 local terms energy: -137.575411 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -15.589 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -184.741065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.741065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.741065 (E_RNA) where: Base-Base interactions energy: -58.221 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.470 local terms energy: -126.049716 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 7.020 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -801.342191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.342191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.342191 (E_RNA) where: Base-Base interactions energy: -540.262 where: short stacking energy: -224.467 Base-Backbone interact. energy: -1.872 local terms energy: -259.207800 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -763.915998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.915998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.915998 (E_RNA) where: Base-Base interactions energy: -524.927 where: short stacking energy: -224.901 Base-Backbone interact. energy: -0.236 local terms energy: -238.753822 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -744.463350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.463350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.463350 (E_RNA) where: Base-Base interactions energy: -507.210 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.831 local terms energy: -236.422590 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -673.323697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.323697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.323697 (E_RNA) where: Base-Base interactions energy: -453.581 where: short stacking energy: -208.669 Base-Backbone interact. energy: -0.006 local terms energy: -219.736873 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -63.753 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -650.828434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.828434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.828434 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -208.193 Base-Backbone interact. energy: -0.012 local terms energy: -212.033934 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -65.716 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -491.060049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.060049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060049 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.910 local terms energy: -186.758996 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -356.648641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.648641 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.003 local terms energy: -180.820573 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -250.902810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902810 (E_RNA) where: Base-Base interactions energy: -103.089 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.711 local terms energy: -147.102979 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -214.958661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.958661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958661 (E_RNA) where: Base-Base interactions energy: -71.913 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.305 local terms energy: -142.740156 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -12.311 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: 361 Temperature: 1.350000 Total energy: -210.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.619452 (E_RNA) where: Base-Base interactions energy: -80.004 where: short stacking energy: -55.836 Base-Backbone interact. energy: -1.127 local terms energy: -129.488645 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -13.991 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -801.054575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.054575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.054575 (E_RNA) where: Base-Base interactions energy: -549.743 where: short stacking energy: -225.911 Base-Backbone interact. energy: -0.845 local terms energy: -250.466234 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -773.856135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.856135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.856135 (E_RNA) where: Base-Base interactions energy: -524.252 where: short stacking energy: -221.857 Base-Backbone interact. energy: -0.437 local terms energy: -249.167890 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -761.383956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.383956 (E_RNA) where: Base-Base interactions energy: -512.173 where: short stacking energy: -228.563 Base-Backbone interact. energy: -1.045 local terms energy: -248.165712 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -68.064 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -670.913615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.913615 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -204.420 Base-Backbone interact. energy: -0.911 local terms energy: -217.876104 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -64.193 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: 362 Temperature: 1.100000 Total energy: -623.848127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.848127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848127 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -193.090 Base-Backbone interact. energy: -0.186 local terms energy: -213.926448 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -500.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964697 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -134.062 Base-Backbone interact. energy: -2.215 local terms energy: -195.366929 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -32.552 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -343.806000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.806000 (E_RNA) where: Base-Base interactions energy: -189.955 where: short stacking energy: -94.999 Base-Backbone interact. energy: 0.071 local terms energy: -153.921529 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -21.128 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -311.406210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406210 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -85.058 Base-Backbone interact. energy: -1.065 local terms energy: -142.531619 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -206.727870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727870 (E_RNA) where: Base-Base interactions energy: -82.496 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.479 local terms energy: -123.752482 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: 12.801 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: 362 Temperature: 1.350000 Total energy: -188.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306165 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.537 local terms energy: -130.493037 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -796.715946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.715946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.715946 (E_RNA) where: Base-Base interactions energy: -524.829 where: short stacking energy: -237.068 Base-Backbone interact. energy: 0.074 local terms energy: -271.961339 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -770.180834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.180834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.180834 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -222.915 Base-Backbone interact. energy: 1.124 local terms energy: -237.626374 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -740.005768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.005768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.005768 (E_RNA) where: Base-Base interactions energy: -499.972 where: short stacking energy: -214.142 Base-Backbone interact. energy: -1.222 local terms energy: -238.811893 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -641.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.021188 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -192.691 Base-Backbone interact. energy: -1.989 local terms energy: -222.088699 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -61.222 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -622.582924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.582924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.582924 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.587 local terms energy: -199.902747 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -530.454070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454070 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.269 local terms energy: -208.372390 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -385.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444911 (E_RNA) where: Base-Base interactions energy: -218.217 where: short stacking energy: -104.929 Base-Backbone interact. energy: 0.675 local terms energy: -167.903303 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -13.246 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -343.223532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.223532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.223532 (E_RNA) where: Base-Base interactions energy: -188.220 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.472 local terms energy: -154.531378 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -214.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624904 (E_RNA) where: Base-Base interactions energy: -69.885 where: short stacking energy: -69.885 Base-Backbone interact. energy: -1.454 local terms energy: -143.286425 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -0.656 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -203.058733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.058733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.058733 (E_RNA) where: Base-Base interactions energy: -78.706 where: short stacking energy: -60.352 Base-Backbone interact. energy: -1.293 local terms energy: -123.060049 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -803.934402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.934402 (E_RNA) where: Base-Base interactions energy: -546.442 where: short stacking energy: -235.238 Base-Backbone interact. energy: -0.052 local terms energy: -257.441048 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -764.418796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.418796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.418796 (E_RNA) where: Base-Base interactions energy: -524.313 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.511 local terms energy: -239.594566 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -749.341536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.341536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.341536 (E_RNA) where: Base-Base interactions energy: -511.927 where: short stacking energy: -229.685 Base-Backbone interact. energy: -0.330 local terms energy: -237.084048 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -70.867 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -665.586929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.586929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.586929 (E_RNA) where: Base-Base interactions energy: -468.190 where: short stacking energy: -212.559 Base-Backbone interact. energy: -1.939 local terms energy: -195.458190 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -630.996012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.996012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.996012 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -204.536 Base-Backbone interact. energy: -0.244 local terms energy: -212.516487 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -60.533 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -520.000165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.000165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000165 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.974 local terms energy: -189.844519 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -389.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.575461 (E_RNA) where: Base-Base interactions energy: -225.420 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.542 local terms energy: -163.613596 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -341.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640078 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.361 local terms energy: -158.717704 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -208.620453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.620453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.620453 (E_RNA) where: Base-Base interactions energy: -80.638 where: short stacking energy: -80.638 Base-Backbone interact. energy: -1.094 local terms energy: -126.888835 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -2.677 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -189.520564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.520564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.520564 (E_RNA) where: Base-Base interactions energy: -57.367 where: short stacking energy: -52.728 Base-Backbone interact. energy: 1.575 local terms energy: -133.728134 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -29.222 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -810.998150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.998150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.998150 (E_RNA) where: Base-Base interactions energy: -547.583 where: short stacking energy: -239.389 Base-Backbone interact. energy: -1.244 local terms energy: -262.171110 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -81.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -776.746911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.746911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.746911 (E_RNA) where: Base-Base interactions energy: -536.625 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.631 local terms energy: -239.490359 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -73.713 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -759.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.947185 (E_RNA) where: Base-Base interactions energy: -511.234 where: short stacking energy: -210.205 Base-Backbone interact. energy: -2.274 local terms energy: -246.438426 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -641.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.848677 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -193.351 Base-Backbone interact. energy: -1.376 local terms energy: -216.049845 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -606.545489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545489 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -183.978 Base-Backbone interact. energy: -0.111 local terms energy: -207.500749 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -56.585 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -453.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898477 (E_RNA) where: Base-Base interactions energy: -280.597 where: short stacking energy: -136.505 Base-Backbone interact. energy: -1.382 local terms energy: -171.919515 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -32.139 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -433.934439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.934439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.934439 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -133.046 Base-Backbone interact. energy: -1.125 local terms energy: -166.984328 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -23.297 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -373.218362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218362 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.934 local terms energy: -155.299436 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -206.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.775521 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -71.004 Base-Backbone interact. energy: 1.605 local terms energy: -133.334532 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: 6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -196.909866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.909866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.909866 (E_RNA) where: Base-Base interactions energy: -57.620 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.203 local terms energy: -139.086714 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: 3.704 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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -809.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.064027 (E_RNA) where: Base-Base interactions energy: -554.686 where: short stacking energy: -242.550 Base-Backbone interact. energy: -1.335 local terms energy: -253.042683 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -784.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.735014 (E_RNA) where: Base-Base interactions energy: -527.427 where: short stacking energy: -212.079 Base-Backbone interact. energy: -2.158 local terms energy: -255.150314 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -750.237905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.237905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.237905 (E_RNA) where: Base-Base interactions energy: -493.944 where: short stacking energy: -217.924 Base-Backbone interact. energy: -2.332 local terms energy: -253.961908 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -646.673189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.673189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.673189 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -171.361 Base-Backbone interact. energy: -1.431 local terms energy: -211.701221 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -624.919758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.919758 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -191.788 Base-Backbone interact. energy: -0.852 local terms energy: -217.645718 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.844 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -482.452597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452597 (E_RNA) where: Base-Base interactions energy: -303.815 where: short stacking energy: -141.813 Base-Backbone interact. energy: -1.899 local terms energy: -176.738679 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -429.868944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.868944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868944 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -117.606 Base-Backbone interact. energy: -1.301 local terms energy: -169.897095 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -343.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508392 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.517 local terms energy: -154.659865 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -202.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.090535 (E_RNA) where: Base-Base interactions energy: -64.209 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.656 local terms energy: -137.226285 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.526 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -191.433992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.433992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.433992 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -66.903 Base-Backbone interact. energy: -1.461 local terms energy: -118.168403 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -804.602109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.602109 (E_RNA) where: Base-Base interactions energy: -548.886 where: short stacking energy: -235.370 Base-Backbone interact. energy: -0.910 local terms energy: -254.806039 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -75.967 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -774.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.673375 (E_RNA) where: Base-Base interactions energy: -531.963 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.092 local terms energy: -242.618681 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -717.452795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.452795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.452795 (E_RNA) where: Base-Base interactions energy: -471.318 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.840 local terms energy: -245.294770 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -71.807 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -632.072388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.072388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072388 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -186.690 Base-Backbone interact. energy: -1.655 local terms energy: -210.912228 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -596.771241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771241 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.551 local terms energy: -204.512258 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -463.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105224 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.503 local terms energy: -187.599182 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -387.071065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.071065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.071065 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -98.772 Base-Backbone interact. energy: -2.306 local terms energy: -159.879926 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -311.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.944694 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -97.836 Base-Backbone interact. energy: 0.028 local terms energy: -152.348132 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -186.474055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.474055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.474055 (E_RNA) where: Base-Base interactions energy: -81.465 where: short stacking energy: -68.083 Base-Backbone interact. energy: 8.316 local terms energy: -113.325682 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -28.070 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -185.737520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.737520 (E_RNA) where: Base-Base interactions energy: -60.160 where: short stacking energy: -51.882 Base-Backbone interact. energy: 0.074 local terms energy: -125.651041 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -791.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.502052 (E_RNA) where: Base-Base interactions energy: -529.014 where: short stacking energy: -219.224 Base-Backbone interact. energy: -1.407 local terms energy: -261.080957 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -74.724 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -784.557947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.557947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.557947 (E_RNA) where: Base-Base interactions energy: -527.033 where: short stacking energy: -231.704 Base-Backbone interact. energy: -1.288 local terms energy: -256.236842 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -76.831 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -705.826794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.826794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.826794 (E_RNA) where: Base-Base interactions energy: -479.102 where: short stacking energy: -216.793 Base-Backbone interact. energy: -0.360 local terms energy: -226.365258 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -69.610 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -624.871534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.871534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871534 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -183.799 Base-Backbone interact. energy: -2.286 local terms energy: -210.485172 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -599.829156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829156 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -185.252 Base-Backbone interact. energy: -0.905 local terms energy: -191.317805 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -463.477009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477009 (E_RNA) where: Base-Base interactions energy: -276.215 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.587 local terms energy: -186.674670 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -390.931170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931170 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -121.351 Base-Backbone interact. energy: 1.014 local terms energy: -168.495872 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -342.968910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.968910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.968910 (E_RNA) where: Base-Base interactions energy: -185.069 where: short stacking energy: -90.455 Base-Backbone interact. energy: -1.490 local terms energy: -156.410392 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -209.443011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.443011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443011 (E_RNA) where: Base-Base interactions energy: -80.343 where: short stacking energy: -52.055 Base-Backbone interact. energy: -1.816 local terms energy: -127.283760 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: 8.500 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -181.001899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.001899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.001899 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.962 local terms energy: -130.906958 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -800.291675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.291675 (E_RNA) where: Base-Base interactions energy: -549.053 where: short stacking energy: -228.151 Base-Backbone interact. energy: -0.835 local terms energy: -250.403500 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -795.479776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.479776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.479776 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -233.613 Base-Backbone interact. energy: -1.395 local terms energy: -252.558876 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -83.816 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: 369 Temperature: 1.000000 Total energy: -728.491298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.491298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.491298 (E_RNA) where: Base-Base interactions energy: -491.861 where: short stacking energy: -226.482 Base-Backbone interact. energy: -1.239 local terms energy: -235.391770 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -671.749170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.749170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.749170 (E_RNA) where: Base-Base interactions energy: -450.698 where: short stacking energy: -207.446 Base-Backbone interact. energy: -0.239 local terms energy: -220.811625 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -64.226 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -619.864603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864603 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -178.522 Base-Backbone interact. energy: 0.135 local terms energy: -231.084391 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -477.296653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.296653 (E_RNA) where: Base-Base interactions energy: -299.243 where: short stacking energy: -133.775 Base-Backbone interact. energy: -1.981 local terms energy: -176.072212 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -384.939370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.939370 (E_RNA) where: Base-Base interactions energy: -210.511 where: short stacking energy: -111.966 Base-Backbone interact. energy: -1.582 local terms energy: -172.846697 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -352.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942589 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.622 local terms energy: -157.101681 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -205.422518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422518 (E_RNA) where: Base-Base interactions energy: -76.583 where: short stacking energy: -61.052 Base-Backbone interact. energy: 0.886 local terms energy: -129.725690 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -193.002014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002014 (E_RNA) where: Base-Base interactions energy: -76.179 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.800 local terms energy: -116.023150 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -17.740 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -808.647412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.647412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.647412 (E_RNA) where: Base-Base interactions energy: -539.864 where: short stacking energy: -237.608 Base-Backbone interact. energy: -0.131 local terms energy: -268.652796 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -81.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -768.068481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.068481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.068481 (E_RNA) where: Base-Base interactions energy: -532.972 where: short stacking energy: -229.619 Base-Backbone interact. energy: -1.299 local terms energy: -233.796895 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -738.345227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.345227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.345227 (E_RNA) where: Base-Base interactions energy: -499.259 where: short stacking energy: -204.466 Base-Backbone interact. energy: 0.250 local terms energy: -239.336541 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -666.532866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.532866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.532866 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -202.910 Base-Backbone interact. energy: -0.953 local terms energy: -235.786216 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -64.903 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -635.388056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.388056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.388056 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -195.689 Base-Backbone interact. energy: -0.600 local terms energy: -216.259918 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -63.588 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -490.369591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369591 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -141.360 Base-Backbone interact. energy: 1.244 local terms energy: -180.297946 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -30.817 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -398.663643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663643 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.871 local terms energy: -182.723088 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -27.923 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -338.455547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.455547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.455547 (E_RNA) where: Base-Base interactions energy: -197.362 where: short stacking energy: -103.963 Base-Backbone interact. energy: 1.405 local terms energy: -142.498831 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -203.273092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.273092 (E_RNA) where: Base-Base interactions energy: -62.835 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.900 local terms energy: -139.538383 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -27.566 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -195.106590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.106590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.106590 (E_RNA) where: Base-Base interactions energy: -56.052 where: short stacking energy: -48.320 Base-Backbone interact. energy: 0.484 local terms energy: -139.538598 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -25.519 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -808.070708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.070708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.070708 (E_RNA) where: Base-Base interactions energy: -547.570 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.799 local terms energy: -259.701756 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -72.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -790.596262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.596262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.596262 (E_RNA) where: Base-Base interactions energy: -538.818 where: short stacking energy: -218.957 Base-Backbone interact. energy: -0.190 local terms energy: -251.588692 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -73.702 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -734.626001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626001 (E_RNA) where: Base-Base interactions energy: -508.506 where: short stacking energy: -224.915 Base-Backbone interact. energy: -0.488 local terms energy: -225.632469 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -671.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.491458 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -201.059 Base-Backbone interact. energy: 0.977 local terms energy: -239.105682 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -663.094188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.094188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.094188 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.182 local terms energy: -237.925100 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -493.485413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485413 (E_RNA) where: Base-Base interactions energy: -324.796 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.781 local terms energy: -167.909043 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -411.761757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.761757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.761757 (E_RNA) where: Base-Base interactions energy: -238.499 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.660 local terms energy: -171.603308 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -30.349 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -350.996525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996525 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -100.145 Base-Backbone interact. energy: -1.088 local terms energy: -174.652524 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -18.579 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -189.947914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.947914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.947914 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.731 local terms energy: -145.754157 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -29.759 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -199.962666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.962666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.962666 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -61.353 Base-Backbone interact. energy: 2.482 local terms energy: -134.000245 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -13.660 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -816.276765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.276765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.276765 (E_RNA) where: Base-Base interactions energy: -563.795 where: short stacking energy: -238.160 Base-Backbone interact. energy: -0.958 local terms energy: -251.524346 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -75.690 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -769.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.932947 (E_RNA) where: Base-Base interactions energy: -525.857 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.094 local terms energy: -243.982757 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -733.043980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.043980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.043980 (E_RNA) where: Base-Base interactions energy: -501.492 where: short stacking energy: -212.595 Base-Backbone interact. energy: -1.507 local terms energy: -230.044854 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -651.429853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.429853 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -189.223 Base-Backbone interact. energy: -0.401 local terms energy: -230.421975 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -657.314608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.314608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.314608 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -196.690 Base-Backbone interact. energy: 0.422 local terms energy: -216.178223 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -506.237997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237997 (E_RNA) where: Base-Base interactions energy: -321.847 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.796 local terms energy: -183.594490 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -26.952 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -410.841786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.841786 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.464 local terms energy: -158.818088 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -329.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.508339 (E_RNA) where: Base-Base interactions energy: -159.743 where: short stacking energy: -88.776 Base-Backbone interact. energy: -1.496 local terms energy: -168.268770 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -218.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.087214 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.870 local terms energy: -141.659854 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.679 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -205.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.047603 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -68.278 Base-Backbone interact. energy: 3.387 local terms energy: -130.569241 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -809.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.943268 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -233.173 Base-Backbone interact. energy: -1.697 local terms energy: -258.034296 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -76.414 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: 373 Temperature: 0.950000 Total energy: -768.953950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.953950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.953950 (E_RNA) where: Base-Base interactions energy: -530.753 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.396 local terms energy: -237.805127 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -715.304778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.304778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.304778 (E_RNA) where: Base-Base interactions energy: -467.249 where: short stacking energy: -215.564 Base-Backbone interact. energy: -0.562 local terms energy: -247.493715 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -690.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.046777 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -208.681 Base-Backbone interact. energy: 3.619 local terms energy: -230.184134 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -66.651 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -658.048223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.048223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.048223 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -198.640 Base-Backbone interact. energy: -0.780 local terms energy: -228.053163 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -484.565120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.565120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.565120 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -147.142 Base-Backbone interact. energy: -1.002 local terms energy: -171.512470 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -417.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.801504 (E_RNA) where: Base-Base interactions energy: -227.080 where: short stacking energy: -111.328 Base-Backbone interact. energy: -1.410 local terms energy: -189.311354 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -33.685 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -286.325393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.325393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.325393 (E_RNA) where: Base-Base interactions energy: -139.929 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.050 local terms energy: -146.345851 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -12.210 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: 373 Temperature: 1.300000 Total energy: -213.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409377 (E_RNA) where: Base-Base interactions energy: -97.924 where: short stacking energy: -72.474 Base-Backbone interact. energy: 3.438 local terms energy: -118.924298 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -186.436311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.436311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.436311 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -56.677 Base-Backbone interact. energy: 2.944 local terms energy: -120.589096 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -803.518755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.518755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.518755 (E_RNA) where: Base-Base interactions energy: -550.317 where: short stacking energy: -239.333 Base-Backbone interact. energy: -1.530 local terms energy: -251.671499 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -771.142850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.142850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.142850 (E_RNA) where: Base-Base interactions energy: -529.012 where: short stacking energy: -222.435 Base-Backbone interact. energy: -0.825 local terms energy: -241.305333 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -702.162596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.162596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.162596 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -208.757 Base-Backbone interact. energy: -2.073 local terms energy: -242.667910 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -677.396765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.396765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.396765 (E_RNA) where: Base-Base interactions energy: -463.714 where: short stacking energy: -218.756 Base-Backbone interact. energy: -0.793 local terms energy: -212.889709 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -61.025 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -636.336229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.336229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.336229 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -192.905 Base-Backbone interact. energy: -0.368 local terms energy: -226.808969 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -56.465 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -467.547525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.547525 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -131.140 Base-Backbone interact. energy: -1.025 local terms energy: -177.512638 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -28.797 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -426.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.050764 (E_RNA) where: Base-Base interactions energy: -250.468 where: short stacking energy: -104.806 Base-Backbone interact. energy: 4.595 local terms energy: -180.177661 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -32.078 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -249.243027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.243027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.243027 (E_RNA) where: Base-Base interactions energy: -97.700 where: short stacking energy: -88.214 Base-Backbone interact. energy: -0.536 local terms energy: -151.006881 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -218.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.787653 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -70.635 Base-Backbone interact. energy: -0.473 local terms energy: -139.812562 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -204.777348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.777348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.777348 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -60.743 Base-Backbone interact. energy: 0.525 local terms energy: -125.230003 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -28.597 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -797.875206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.875206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.875206 (E_RNA) where: Base-Base interactions energy: -539.502 where: short stacking energy: -238.620 Base-Backbone interact. energy: -1.940 local terms energy: -256.433154 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -81.220 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -770.189677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.189677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.189677 (E_RNA) where: Base-Base interactions energy: -518.332 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.415 local terms energy: -251.442224 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -71.474 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -694.038518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.038518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.038518 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -216.605 Base-Backbone interact. energy: -1.160 local terms energy: -219.975846 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -65.130 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -690.389482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.389482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.389482 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -227.779 Base-Backbone interact. energy: -0.017 local terms energy: -225.228087 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -65.556 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -652.000529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.000529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.000529 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -197.280 Base-Backbone interact. energy: -1.805 local terms energy: -231.417696 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -481.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.045263 (E_RNA) where: Base-Base interactions energy: -278.915 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.518 local terms energy: -201.611712 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -33.768 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -391.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868496 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.929 local terms energy: -147.918043 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -256.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.501958 (E_RNA) where: Base-Base interactions energy: -102.986 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.388 local terms energy: -153.127700 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -232.075893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.075893 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.201 local terms energy: -139.341064 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -192.734759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.734759 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -52.009 Base-Backbone interact. energy: 1.092 local terms energy: -129.146320 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -11.304 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -809.640361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.640361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.640361 (E_RNA) where: Base-Base interactions energy: -545.958 where: short stacking energy: -237.358 Base-Backbone interact. energy: -2.657 local terms energy: -261.025041 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -79.575 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -776.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.576018 (E_RNA) where: Base-Base interactions energy: -532.761 where: short stacking energy: -229.949 Base-Backbone interact. energy: -0.728 local terms energy: -243.086619 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -697.495575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.495575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.495575 (E_RNA) where: Base-Base interactions energy: -472.889 where: short stacking energy: -196.237 Base-Backbone interact. energy: -0.128 local terms energy: -224.478202 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -685.863812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.863812 (E_RNA) where: Base-Base interactions energy: -460.212 where: short stacking energy: -204.405 Base-Backbone interact. energy: 4.305 local terms energy: -229.956821 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -69.041 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -646.075759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.075759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.075759 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.602 local terms energy: -213.516458 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -52.000 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -459.456282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.456282 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -132.815 Base-Backbone interact. energy: -1.166 local terms energy: -178.192496 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -404.867387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.867387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.867387 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -123.212 Base-Backbone interact. energy: 0.108 local terms energy: -165.562840 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -205.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426718 (E_RNA) where: Base-Base interactions energy: -74.629 where: short stacking energy: -65.671 Base-Backbone interact. energy: 2.858 local terms energy: -133.655652 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 3.012 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -204.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.362703 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -55.903 Base-Backbone interact. energy: 3.155 local terms energy: -124.695212 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -16.710 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -182.779468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.779468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779468 (E_RNA) where: Base-Base interactions energy: -56.336 where: short stacking energy: -47.410 Base-Backbone interact. energy: 0.058 local terms energy: -126.501526 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: 8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -805.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.123177 (E_RNA) where: Base-Base interactions energy: -555.367 where: short stacking energy: -237.403 Base-Backbone interact. energy: -1.529 local terms energy: -248.227648 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -770.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.564522 (E_RNA) where: Base-Base interactions energy: -523.196 where: short stacking energy: -212.785 Base-Backbone interact. energy: -0.749 local terms energy: -246.619441 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -675.596461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.596461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.596461 (E_RNA) where: Base-Base interactions energy: -452.300 where: short stacking energy: -199.371 Base-Backbone interact. energy: -0.836 local terms energy: -222.460560 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -63.000 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -650.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.637661 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -202.404 Base-Backbone interact. energy: -0.743 local terms energy: -234.374848 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -61.195 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -634.659807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.659807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.659807 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -195.706 Base-Backbone interact. energy: -0.039 local terms energy: -219.542743 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -60.572 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -466.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786409 (E_RNA) where: Base-Base interactions energy: -283.844 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.277 local terms energy: -182.665953 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -441.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.292512 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.622 local terms energy: -183.398325 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -32.457 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -208.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.528334 (E_RNA) where: Base-Base interactions energy: -73.460 where: short stacking energy: -71.861 Base-Backbone interact. energy: 0.146 local terms energy: -135.214103 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -5.266 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -200.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.617619 (E_RNA) where: Base-Base interactions energy: -61.529 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.996 local terms energy: -138.092571 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -15.705 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -192.130268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.130268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.130268 (E_RNA) where: Base-Base interactions energy: -79.202 where: short stacking energy: -56.626 Base-Backbone interact. energy: 0.907 local terms energy: -113.835704 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: 11.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -807.616845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.616845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.616845 (E_RNA) where: Base-Base interactions energy: -536.937 where: short stacking energy: -228.866 Base-Backbone interact. energy: -1.774 local terms energy: -268.906430 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -774.263860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.263860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.263860 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -225.471 Base-Backbone interact. energy: 0.016 local terms energy: -232.005935 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -72.681 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -703.954053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.954053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.954053 (E_RNA) where: Base-Base interactions energy: -472.848 where: short stacking energy: -213.487 Base-Backbone interact. energy: 0.497 local terms energy: -231.602890 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -637.893026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.893026 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.131 local terms energy: -225.219829 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -628.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.707415 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -187.579 Base-Backbone interact. energy: -0.984 local terms energy: -219.208876 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -63.763 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: 378 Temperature: 1.150000 Total energy: -466.081607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.081607 (E_RNA) where: Base-Base interactions energy: -280.607 where: short stacking energy: -119.726 Base-Backbone interact. energy: -1.980 local terms energy: -183.494105 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -32.558 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -394.193732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.193732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.193732 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -117.821 Base-Backbone interact. energy: 5.235 local terms energy: -160.421837 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -23.287 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -248.318833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.318833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.318833 (E_RNA) where: Base-Base interactions energy: -113.191 where: short stacking energy: -75.815 Base-Backbone interact. energy: 2.703 local terms energy: -137.831263 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.609 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -225.372821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.372821 (E_RNA) where: Base-Base interactions energy: -92.564 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.786 local terms energy: -132.022842 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -9.620 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -202.958466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.958466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.958466 (E_RNA) where: Base-Base interactions energy: -90.622 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.141 local terms energy: -112.195804 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: 16.628 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -818.276009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.276009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.276009 (E_RNA) where: Base-Base interactions energy: -560.792 where: short stacking energy: -230.463 Base-Backbone interact. energy: -0.464 local terms energy: -257.020641 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -76.501 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: 379 Temperature: 0.950000 Total energy: -762.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.920640 (E_RNA) where: Base-Base interactions energy: -508.404 where: short stacking energy: -234.724 Base-Backbone interact. energy: -0.234 local terms energy: -254.283443 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -695.581995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.581995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.581995 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -198.004 Base-Backbone interact. energy: -2.164 local terms energy: -249.073752 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -59.835 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: 379 Temperature: 1.050000 Total energy: -675.708319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.708319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.708319 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -202.971 Base-Backbone interact. energy: 0.229 local terms energy: -242.186319 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -649.857583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.857583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.857583 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -203.587 Base-Backbone interact. energy: -0.399 local terms energy: -212.631340 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -62.829 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -497.272089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272089 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.554 local terms energy: -186.180883 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -362.136166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.136166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.136166 (E_RNA) where: Base-Base interactions energy: -202.132 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.948 local terms energy: -159.055389 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -16.999 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -232.471708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.471708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.471708 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.860 local terms energy: -150.607034 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -30.089 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -214.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.710949 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -67.277 Base-Backbone interact. energy: 0.747 local terms energy: -130.127985 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.340 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -198.016762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.016762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.016762 (E_RNA) where: Base-Base interactions energy: -75.926 where: short stacking energy: -49.336 Base-Backbone interact. energy: 2.014 local terms energy: -124.104815 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: 10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -778.205345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.205345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.205345 (E_RNA) where: Base-Base interactions energy: -525.719 where: short stacking energy: -225.888 Base-Backbone interact. energy: -0.405 local terms energy: -252.080985 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -802.783052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.783052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.783052 (E_RNA) where: Base-Base interactions energy: -554.261 where: short stacking energy: -228.225 Base-Backbone interact. energy: -0.595 local terms energy: -247.927243 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -709.650160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.650160 (E_RNA) where: Base-Base interactions energy: -476.204 where: short stacking energy: -214.168 Base-Backbone interact. energy: -0.795 local terms energy: -232.651449 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -64.352 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -681.094015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.094015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.094015 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -215.603 Base-Backbone interact. energy: -0.142 local terms energy: -236.088320 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -75.990 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -628.613951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.613951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.613951 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -180.935 Base-Backbone interact. energy: 1.585 local terms energy: -221.329823 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -466.856869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.856869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.856869 (E_RNA) where: Base-Base interactions energy: -286.336 where: short stacking energy: -129.987 Base-Backbone interact. energy: -1.068 local terms energy: -179.452323 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -411.495369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.495369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495369 (E_RNA) where: Base-Base interactions energy: -244.067 where: short stacking energy: -111.345 Base-Backbone interact. energy: -2.095 local terms energy: -165.333875 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -230.446431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.446431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.446431 (E_RNA) where: Base-Base interactions energy: -90.295 where: short stacking energy: -71.917 Base-Backbone interact. energy: -1.277 local terms energy: -138.874334 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -7.418 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -211.944939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.944939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.944939 (E_RNA) where: Base-Base interactions energy: -79.198 where: short stacking energy: -67.946 Base-Backbone interact. energy: -0.893 local terms energy: -131.854059 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -5.313 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: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -188.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.654191 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.047 local terms energy: -121.629892 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -13.690 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -779.059128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.059128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.059128 (E_RNA) where: Base-Base interactions energy: -527.224 where: short stacking energy: -233.730 Base-Backbone interact. energy: -0.603 local terms energy: -251.231566 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -786.812847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.812847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.812847 (E_RNA) where: Base-Base interactions energy: -535.830 where: short stacking energy: -219.559 Base-Backbone interact. energy: -0.195 local terms energy: -250.788621 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -726.857297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.857297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.857297 (E_RNA) where: Base-Base interactions energy: -485.665 where: short stacking energy: -206.392 Base-Backbone interact. energy: -2.069 local terms energy: -239.123647 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -694.718208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.718208 (E_RNA) where: Base-Base interactions energy: -452.983 where: short stacking energy: -209.041 Base-Backbone interact. energy: -0.102 local terms energy: -241.633396 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -65.841 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -611.603406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.603406 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -196.310 Base-Backbone interact. energy: -1.228 local terms energy: -195.521160 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -491.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.971791 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -150.293 Base-Backbone interact. energy: 1.070 local terms energy: -192.382823 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -393.895456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895456 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.361 local terms energy: -147.501405 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -215.075301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.075301 (E_RNA) where: Base-Base interactions energy: -83.570 where: short stacking energy: -69.522 Base-Backbone interact. energy: 5.084 local terms energy: -136.589320 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.348 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -198.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.263315 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.217 local terms energy: -132.619042 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -16.678 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -192.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.629094 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -50.766 Base-Backbone interact. energy: -0.305 local terms energy: -124.937388 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.375 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -804.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.159210 (E_RNA) where: Base-Base interactions energy: -552.616 where: short stacking energy: -231.010 Base-Backbone interact. energy: -1.108 local terms energy: -250.435534 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -779.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.296276 (E_RNA) where: Base-Base interactions energy: -534.369 where: short stacking energy: -219.930 Base-Backbone interact. energy: -0.146 local terms energy: -244.781156 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -72.282 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -720.987250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.987250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.987250 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -206.334 Base-Backbone interact. energy: -2.413 local terms energy: -241.797875 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -67.301 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -698.590394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.590394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.590394 (E_RNA) where: Base-Base interactions energy: -466.162 where: short stacking energy: -223.611 Base-Backbone interact. energy: -1.107 local terms energy: -231.321061 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -601.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458002 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.971 local terms energy: -221.372317 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -500.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832542 (E_RNA) where: Base-Base interactions energy: -320.200 where: short stacking energy: -138.874 Base-Backbone interact. energy: -1.545 local terms energy: -179.088151 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -391.859278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.859278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.859278 (E_RNA) where: Base-Base interactions energy: -222.987 where: short stacking energy: -112.907 Base-Backbone interact. energy: -2.149 local terms energy: -166.722987 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -241.071496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.071496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.071496 (E_RNA) where: Base-Base interactions energy: -79.624 where: short stacking energy: -69.761 Base-Backbone interact. energy: -1.288 local terms energy: -160.158983 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -215.941325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941325 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.270 local terms energy: -136.480870 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -199.827418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.827418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.827418 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.661 local terms energy: -129.722106 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -811.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.924539 (E_RNA) where: Base-Base interactions energy: -541.011 where: short stacking energy: -232.724 Base-Backbone interact. energy: -1.017 local terms energy: -269.896425 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -79.516 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -768.344462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.344462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.344462 (E_RNA) where: Base-Base interactions energy: -530.277 where: short stacking energy: -217.773 Base-Backbone interact. energy: -0.932 local terms energy: -237.135532 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -731.501366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.501366 (E_RNA) where: Base-Base interactions energy: -498.079 where: short stacking energy: -204.925 Base-Backbone interact. energy: -1.853 local terms energy: -231.569709 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -65.541 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -688.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.089072 (E_RNA) where: Base-Base interactions energy: -459.021 where: short stacking energy: -213.469 Base-Backbone interact. energy: -1.018 local terms energy: -228.050031 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.240620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240620 (E_RNA) where: Base-Base interactions energy: -363.432 where: short stacking energy: -181.659 Base-Backbone interact. energy: 0.877 local terms energy: -205.686424 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -485.905257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905257 (E_RNA) where: Base-Base interactions energy: -296.054 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.800 local terms energy: -189.051176 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -377.923565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.923565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923565 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.653 local terms energy: -139.109082 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -16.383 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -229.415957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.415957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415957 (E_RNA) where: Base-Base interactions energy: -78.159 where: short stacking energy: -69.279 Base-Backbone interact. energy: 0.782 local terms energy: -152.038840 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -20.127 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -222.545228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545228 (E_RNA) where: Base-Base interactions energy: -86.619 where: short stacking energy: -66.948 Base-Backbone interact. energy: -1.662 local terms energy: -134.264484 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -196.445463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.445463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.445463 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -55.375 Base-Backbone interact. energy: -0.718 local terms energy: -125.705724 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: 6.228 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -801.982289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.982289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.982289 (E_RNA) where: Base-Base interactions energy: -541.157 where: short stacking energy: -224.329 Base-Backbone interact. energy: -0.146 local terms energy: -260.680102 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -760.479831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.479831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.479831 (E_RNA) where: Base-Base interactions energy: -515.155 where: short stacking energy: -214.484 Base-Backbone interact. energy: -0.988 local terms energy: -244.336789 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -66.971 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -718.634677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.634677 (E_RNA) where: Base-Base interactions energy: -482.229 where: short stacking energy: -195.563 Base-Backbone interact. energy: 0.959 local terms energy: -237.365022 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -68.014 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -690.521030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.521030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.521030 (E_RNA) where: Base-Base interactions energy: -457.654 where: short stacking energy: -218.419 Base-Backbone interact. energy: -1.143 local terms energy: -231.723978 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -573.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402142 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -175.752 Base-Backbone interact. energy: -1.324 local terms energy: -194.464685 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -499.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.578532 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.349 local terms energy: -186.033260 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -43.640 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -376.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458107 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.688 local terms energy: -162.386272 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -227.682089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.682089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.682089 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -59.957 Base-Backbone interact. energy: 1.382 local terms energy: -149.801917 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -6.256 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -210.431842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.431842 (E_RNA) where: Base-Base interactions energy: -83.645 where: short stacking energy: -58.538 Base-Backbone interact. energy: -1.178 local terms energy: -125.608807 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -196.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.005684 (E_RNA) where: Base-Base interactions energy: -78.104 where: short stacking energy: -55.867 Base-Backbone interact. energy: -0.766 local terms energy: -117.136039 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.488 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -814.920933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.920933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.920933 (E_RNA) where: Base-Base interactions energy: -552.318 where: short stacking energy: -242.621 Base-Backbone interact. energy: -0.677 local terms energy: -261.925842 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -76.727 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -766.538270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.538270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.538270 (E_RNA) where: Base-Base interactions energy: -530.139 where: short stacking energy: -221.057 Base-Backbone interact. energy: -1.871 local terms energy: -234.527689 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -62.728 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -735.534076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.534076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.534076 (E_RNA) where: Base-Base interactions energy: -499.092 where: short stacking energy: -196.169 Base-Backbone interact. energy: -0.559 local terms energy: -235.883173 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -67.455 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -676.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.217002 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -214.141 Base-Backbone interact. energy: 0.797 local terms energy: -236.246274 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -587.146945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146945 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -176.683 Base-Backbone interact. energy: -1.067 local terms energy: -193.876582 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -561.415086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415086 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -161.387 Base-Backbone interact. energy: -1.782 local terms energy: -193.454903 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.348 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -381.782782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.782782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782782 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.489 local terms energy: -179.072527 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -246.497938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497938 (E_RNA) where: Base-Base interactions energy: -102.389 where: short stacking energy: -72.298 Base-Backbone interact. energy: -1.495 local terms energy: -142.613852 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.390 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -211.333223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.333223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.333223 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -51.048 Base-Backbone interact. energy: -2.093 local terms energy: -140.926497 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -18.924 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -188.740602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.740602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740602 (E_RNA) where: Base-Base interactions energy: -69.690 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.432 local terms energy: -118.619171 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -812.400445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.400445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.400445 (E_RNA) where: Base-Base interactions energy: -545.707 where: short stacking energy: -224.670 Base-Backbone interact. energy: -0.999 local terms energy: -265.694300 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -78.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -771.573440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.573440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.573440 (E_RNA) where: Base-Base interactions energy: -529.096 where: short stacking energy: -218.258 Base-Backbone interact. energy: -1.570 local terms energy: -240.907747 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -734.330619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.330619 (E_RNA) where: Base-Base interactions energy: -493.123 where: short stacking energy: -205.669 Base-Backbone interact. energy: -0.342 local terms energy: -240.866183 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -696.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.665917 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.061 local terms energy: -244.300860 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -66.902 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.898082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898082 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -179.116 Base-Backbone interact. energy: 0.247 local terms energy: -210.779305 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -557.000367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000367 (E_RNA) where: Base-Base interactions energy: -367.546 where: short stacking energy: -162.251 Base-Backbone interact. energy: -1.066 local terms energy: -188.387909 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -45.595 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -370.541853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541853 (E_RNA) where: Base-Base interactions energy: -205.785 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.623 local terms energy: -164.133193 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -222.253701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.253701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.253701 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -60.398 Base-Backbone interact. energy: -0.715 local terms energy: -153.383946 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -200.694604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.694604 (E_RNA) where: Base-Base interactions energy: -64.153 where: short stacking energy: -55.460 Base-Backbone interact. energy: 2.734 local terms energy: -139.276133 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -13.945 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -198.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849257 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -45.258 Base-Backbone interact. energy: -0.875 local terms energy: -127.222945 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.092 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -800.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.616259 (E_RNA) where: Base-Base interactions energy: -540.793 where: short stacking energy: -212.065 Base-Backbone interact. energy: -0.943 local terms energy: -258.880490 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -778.686436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.686436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.686436 (E_RNA) where: Base-Base interactions energy: -526.549 where: short stacking energy: -230.118 Base-Backbone interact. energy: -1.821 local terms energy: -250.316975 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -723.485648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.485648 (E_RNA) where: Base-Base interactions energy: -474.279 where: short stacking energy: -227.412 Base-Backbone interact. energy: -0.424 local terms energy: -248.782187 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -65.613 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -608.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181312 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.342 local terms energy: -220.916147 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -674.755435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.755435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.755435 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.083 local terms energy: -231.273766 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -557.371443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371443 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -180.274 Base-Backbone interact. energy: 6.810 local terms energy: -189.376618 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -389.161692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.161692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.161692 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.602 local terms energy: -167.469812 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -201.639209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.639209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.639209 (E_RNA) where: Base-Base interactions energy: -82.129 where: short stacking energy: -54.169 Base-Backbone interact. energy: 1.935 local terms energy: -121.445438 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.302 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -217.054926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.054926 (E_RNA) where: Base-Base interactions energy: -70.219 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.577 local terms energy: -146.258614 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.571 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -182.380396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.380396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.380396 (E_RNA) where: Base-Base interactions energy: -36.664 where: short stacking energy: -35.886 Base-Backbone interact. energy: 1.867 local terms energy: -147.583306 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: 3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -802.340479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.340479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.340479 (E_RNA) where: Base-Base interactions energy: -545.669 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.075 local terms energy: -256.596269 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -766.181469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.181469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.181469 (E_RNA) where: Base-Base interactions energy: -532.273 where: short stacking energy: -228.742 Base-Backbone interact. energy: -0.174 local terms energy: -233.734542 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -718.867178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.867178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.867178 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -226.559 Base-Backbone interact. energy: -1.246 local terms energy: -237.642517 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -67.701 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: 388 Temperature: 1.050000 Total energy: -625.852857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.852857 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.222 local terms energy: -222.479544 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -51.256 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -664.587120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.587120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.587120 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -201.831 Base-Backbone interact. energy: -0.767 local terms energy: -220.788279 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -542.627442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627442 (E_RNA) where: Base-Base interactions energy: -363.691 where: short stacking energy: -168.580 Base-Backbone interact. energy: -1.403 local terms energy: -177.533067 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.184 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -381.322716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322716 (E_RNA) where: Base-Base interactions energy: -234.838 where: short stacking energy: -104.432 Base-Backbone interact. energy: 0.192 local terms energy: -146.677090 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -236.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.904354 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -81.688 Base-Backbone interact. energy: 0.420 local terms energy: -151.998815 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -207.763358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.763358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.763358 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -60.551 Base-Backbone interact. energy: 1.125 local terms energy: -147.240027 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -173.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.904431 (E_RNA) where: Base-Base interactions energy: -45.734 where: short stacking energy: -40.224 Base-Backbone interact. energy: -1.821 local terms energy: -126.348723 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: 11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -807.535061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.535061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.535061 (E_RNA) where: Base-Base interactions energy: -552.352 where: short stacking energy: -226.326 Base-Backbone interact. energy: -1.068 local terms energy: -254.114692 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -73.449 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -742.219045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.219045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.219045 (E_RNA) where: Base-Base interactions energy: -500.679 where: short stacking energy: -213.219 Base-Backbone interact. energy: 0.349 local terms energy: -241.889125 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -755.624192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.624192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.624192 (E_RNA) where: Base-Base interactions energy: -517.912 where: short stacking energy: -224.353 Base-Backbone interact. energy: -0.671 local terms energy: -237.041227 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -681.680550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.680550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.680550 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -209.811 Base-Backbone interact. energy: -0.644 local terms energy: -237.280640 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -67.360 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -599.659146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659146 (E_RNA) where: Base-Base interactions energy: -384.520 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.982 local terms energy: -214.157535 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -55.817 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -600.586928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.586928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586928 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -183.754 Base-Backbone interact. energy: -0.430 local terms energy: -217.588785 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -446.071380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.071380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.071380 (E_RNA) where: Base-Base interactions energy: -270.826 where: short stacking energy: -122.734 Base-Backbone interact. energy: -1.448 local terms energy: -173.797553 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -28.324 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -214.645236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.645236 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.789 local terms energy: -146.846119 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -204.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.730712 (E_RNA) where: Base-Base interactions energy: -85.484 where: short stacking energy: -63.825 Base-Backbone interact. energy: 2.003 local terms energy: -121.250171 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -207.092829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092829 (E_RNA) where: Base-Base interactions energy: -78.575 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.554 local terms energy: -127.963954 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: 7.976 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -802.564106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.564106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.564106 (E_RNA) where: Base-Base interactions energy: -537.762 where: short stacking energy: -234.702 Base-Backbone interact. energy: 1.275 local terms energy: -266.076971 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -723.879806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.879806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.879806 (E_RNA) where: Base-Base interactions energy: -467.577 where: short stacking energy: -212.937 Base-Backbone interact. energy: -0.465 local terms energy: -255.837839 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -73.358 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -748.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.651751 (E_RNA) where: Base-Base interactions energy: -499.307 where: short stacking energy: -205.553 Base-Backbone interact. energy: -1.468 local terms energy: -247.876705 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -68.391 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -680.628022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.628022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.628022 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -201.392 Base-Backbone interact. energy: -0.485 local terms energy: -238.462857 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505150 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.146 local terms energy: -210.104047 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -550.848796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.848796 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -167.740 Base-Backbone interact. energy: -1.303 local terms energy: -205.993755 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -49.331 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -510.386244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.386244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386244 (E_RNA) where: Base-Base interactions energy: -319.370 where: short stacking energy: -148.996 Base-Backbone interact. energy: -1.472 local terms energy: -189.544210 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -234.347820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347820 (E_RNA) where: Base-Base interactions energy: -88.335 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.441 local terms energy: -145.572095 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -19.216 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -214.136650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136650 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.544 local terms energy: -135.254334 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -17.256 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -191.444669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.444669 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -51.727 Base-Backbone interact. energy: 2.100 local terms energy: -137.818710 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -808.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.665198 (E_RNA) where: Base-Base interactions energy: -540.079 where: short stacking energy: -226.377 Base-Backbone interact. energy: -0.497 local terms energy: -268.089298 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -78.859 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -759.250048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.250048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250048 (E_RNA) where: Base-Base interactions energy: -516.906 where: short stacking energy: -217.123 Base-Backbone interact. energy: -0.848 local terms energy: -241.496452 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -700.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.009302 (E_RNA) where: Base-Base interactions energy: -471.927 where: short stacking energy: -206.026 Base-Backbone interact. energy: -0.576 local terms energy: -227.506464 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -660.593087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.593087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593087 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -192.932 Base-Backbone interact. energy: -1.135 local terms energy: -224.046424 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -611.427706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.427706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427706 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -183.685 Base-Backbone interact. energy: -0.368 local terms energy: -220.210287 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -540.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.639046 (E_RNA) where: Base-Base interactions energy: -344.326 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.668 local terms energy: -195.644678 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -464.120054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120054 (E_RNA) where: Base-Base interactions energy: -274.952 where: short stacking energy: -129.882 Base-Backbone interact. energy: -1.924 local terms energy: -187.244665 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -224.918314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.918314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.918314 (E_RNA) where: Base-Base interactions energy: -94.113 where: short stacking energy: -69.695 Base-Backbone interact. energy: -1.067 local terms energy: -129.738135 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -27.578 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -207.396898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.396898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.396898 (E_RNA) where: Base-Base interactions energy: -81.687 where: short stacking energy: -64.906 Base-Backbone interact. energy: 2.005 local terms energy: -127.714356 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -11.149 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -190.198005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.198005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.198005 (E_RNA) where: Base-Base interactions energy: -60.539 where: short stacking energy: -56.383 Base-Backbone interact. energy: 0.276 local terms energy: -129.935141 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -809.529815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.529815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.529815 (E_RNA) where: Base-Base interactions energy: -555.422 where: short stacking energy: -238.182 Base-Backbone interact. energy: -0.270 local terms energy: -253.837640 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -787.703943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.703943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.703943 (E_RNA) where: Base-Base interactions energy: -539.444 where: short stacking energy: -224.679 Base-Backbone interact. energy: -1.002 local terms energy: -247.258326 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -70.195 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -711.644951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.644951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.644951 (E_RNA) where: Base-Base interactions energy: -487.215 where: short stacking energy: -208.948 Base-Backbone interact. energy: -1.060 local terms energy: -223.370310 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -65.838 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: 392 Temperature: 1.050000 Total energy: -687.805162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.805162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.805162 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -206.206 Base-Backbone interact. energy: -0.850 local terms energy: -243.225093 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -599.814960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814960 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -184.081 Base-Backbone interact. energy: -2.127 local terms energy: -201.112847 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.972 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -501.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.484186 (E_RNA) where: Base-Base interactions energy: -308.277 where: short stacking energy: -149.317 Base-Backbone interact. energy: -1.024 local terms energy: -192.183020 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -455.323359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.323359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323359 (E_RNA) where: Base-Base interactions energy: -278.708 where: short stacking energy: -130.924 Base-Backbone interact. energy: -1.681 local terms energy: -174.934314 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -222.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.068397 (E_RNA) where: Base-Base interactions energy: -68.842 where: short stacking energy: -62.760 Base-Backbone interact. energy: 0.885 local terms energy: -154.111192 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -6.807 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -207.145001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145001 (E_RNA) where: Base-Base interactions energy: -68.834 where: short stacking energy: -60.542 Base-Backbone interact. energy: -3.042 local terms energy: -135.269417 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -204.217929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217929 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.031 local terms energy: -129.287530 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -10.010 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -794.849851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.849851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.849851 (E_RNA) where: Base-Base interactions energy: -535.846 where: short stacking energy: -228.966 Base-Backbone interact. energy: -0.599 local terms energy: -258.404767 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -767.840829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.840829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.840829 (E_RNA) where: Base-Base interactions energy: -521.652 where: short stacking energy: -213.618 Base-Backbone interact. energy: -0.350 local terms energy: -245.838299 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -73.455 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -711.912910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.912910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.912910 (E_RNA) where: Base-Base interactions energy: -471.271 where: short stacking energy: -212.390 Base-Backbone interact. energy: -0.572 local terms energy: -240.069603 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -73.016 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -692.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.015207 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -212.987 Base-Backbone interact. energy: -0.575 local terms energy: -234.382075 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -64.568 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -575.964847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964847 (E_RNA) where: Base-Base interactions energy: -395.921 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.919 local terms energy: -179.125080 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -459.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.402476 (E_RNA) where: Base-Base interactions energy: -289.894 where: short stacking energy: -138.266 Base-Backbone interact. energy: 0.148 local terms energy: -169.656391 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -483.825847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.825847 (E_RNA) where: Base-Base interactions energy: -294.313 where: short stacking energy: -131.002 Base-Backbone interact. energy: -1.420 local terms energy: -188.092252 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -235.888455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.888455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.888455 (E_RNA) where: Base-Base interactions energy: -98.400 where: short stacking energy: -73.349 Base-Backbone interact. energy: -1.374 local terms energy: -136.114792 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -5.962 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -208.599252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.599252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.599252 (E_RNA) where: Base-Base interactions energy: -85.050 where: short stacking energy: -58.168 Base-Backbone interact. energy: 0.598 local terms energy: -124.146847 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -22.651 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -205.749528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.749528 (E_RNA) where: Base-Base interactions energy: -78.237 where: short stacking energy: -58.117 Base-Backbone interact. energy: 1.127 local terms energy: -128.639656 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -796.526545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.526545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.526545 (E_RNA) where: Base-Base interactions energy: -543.303 where: short stacking energy: -228.581 Base-Backbone interact. energy: -0.547 local terms energy: -252.676852 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -77.853 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: 394 Temperature: 0.950000 Total energy: -778.741006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.741006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.741006 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -227.975 Base-Backbone interact. energy: -1.561 local terms energy: -243.887839 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -69.439 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -729.646025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.646025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.646025 (E_RNA) where: Base-Base interactions energy: -488.495 where: short stacking energy: -213.841 Base-Backbone interact. energy: -1.992 local terms energy: -239.159070 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -701.190743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.190743 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -213.100 Base-Backbone interact. energy: -1.689 local terms energy: -225.743892 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -572.023126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023126 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.839 local terms energy: -191.941430 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -453.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.562459 (E_RNA) where: Base-Base interactions energy: -282.671 where: short stacking energy: -114.512 Base-Backbone interact. energy: -1.542 local terms energy: -169.349650 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -22.829 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -439.435470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435470 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.556 local terms energy: -183.246310 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -21.888 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: 394 Temperature: 1.250000 Total energy: -224.909500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.909500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.909500 (E_RNA) where: Base-Base interactions energy: -99.066 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.339 local terms energy: -125.504017 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -200.894798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894798 (E_RNA) where: Base-Base interactions energy: -75.018 where: short stacking energy: -40.414 Base-Backbone interact. energy: -1.586 local terms energy: -124.291231 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.333 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -192.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.447814 (E_RNA) where: Base-Base interactions energy: -55.435 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.923 local terms energy: -136.089853 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.301 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -804.443233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.443233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443233 (E_RNA) where: Base-Base interactions energy: -542.816 where: short stacking energy: -232.509 Base-Backbone interact. energy: 0.188 local terms energy: -261.814653 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -766.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.462593 (E_RNA) where: Base-Base interactions energy: -527.146 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.208 local terms energy: -239.108831 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -66.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -729.060679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.060679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.060679 (E_RNA) where: Base-Base interactions energy: -492.362 where: short stacking energy: -208.601 Base-Backbone interact. energy: 0.281 local terms energy: -236.980088 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -69.188 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -698.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.788208 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -204.074 Base-Backbone interact. energy: -0.576 local terms energy: -244.036053 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -595.288628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288628 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -184.522 Base-Backbone interact. energy: -1.554 local terms energy: -202.510215 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -54.481 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -472.766200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.766200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.766200 (E_RNA) where: Base-Base interactions energy: -292.000 where: short stacking energy: -137.404 Base-Backbone interact. energy: -2.038 local terms energy: -178.728661 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -454.664871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.664871 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -136.185 Base-Backbone interact. energy: -1.398 local terms energy: -192.338281 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -202.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.179062 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -56.527 Base-Backbone interact. energy: 0.027 local terms energy: -131.027200 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: 9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -206.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.086427 (E_RNA) where: Base-Base interactions energy: -82.356 where: short stacking energy: -69.898 Base-Backbone interact. energy: 1.338 local terms energy: -125.068218 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -197.739604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.739604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.739604 (E_RNA) where: Base-Base interactions energy: -71.700 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.708 local terms energy: -125.331605 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.490 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -768.110588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.110588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.110588 (E_RNA) where: Base-Base interactions energy: -518.719 where: short stacking energy: -223.553 Base-Backbone interact. energy: -1.065 local terms energy: -248.326162 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -803.133897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.133897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.133897 (E_RNA) where: Base-Base interactions energy: -542.735 where: short stacking energy: -230.582 Base-Backbone interact. energy: -0.246 local terms energy: -260.153398 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -82.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -722.260181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.260181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.260181 (E_RNA) where: Base-Base interactions energy: -500.535 where: short stacking energy: -213.674 Base-Backbone interact. energy: 0.625 local terms energy: -222.350804 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -671.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.267814 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -200.517 Base-Backbone interact. energy: -1.060 local terms energy: -234.045740 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -608.295698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295698 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -182.519 Base-Backbone interact. energy: -0.109 local terms energy: -217.369949 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -489.427221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427221 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.998 local terms energy: -208.075041 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -470.090143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090143 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.430 local terms energy: -195.251268 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -42.730 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -210.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.854489 (E_RNA) where: Base-Base interactions energy: -76.424 where: short stacking energy: -66.975 Base-Backbone interact. energy: 0.415 local terms energy: -134.845741 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -212.431943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.431943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.431943 (E_RNA) where: Base-Base interactions energy: -71.646 where: short stacking energy: -54.575 Base-Backbone interact. energy: 1.136 local terms energy: -141.922468 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -29.752 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -206.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888283 (E_RNA) where: Base-Base interactions energy: -81.375 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.178 local terms energy: -125.334920 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -17.960 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -765.562255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.562255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.562255 (E_RNA) where: Base-Base interactions energy: -529.326 where: short stacking energy: -218.797 Base-Backbone interact. energy: -1.311 local terms energy: -234.925430 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -68.161 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -798.016011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.016011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.016011 (E_RNA) where: Base-Base interactions energy: -532.040 where: short stacking energy: -217.512 Base-Backbone interact. energy: -0.638 local terms energy: -265.337960 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -80.464 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -726.971097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.971097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.971097 (E_RNA) where: Base-Base interactions energy: -478.997 where: short stacking energy: -204.247 Base-Backbone interact. energy: -1.238 local terms energy: -246.736719 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -692.037028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.037028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.037028 (E_RNA) where: Base-Base interactions energy: -459.493 where: short stacking energy: -216.190 Base-Backbone interact. energy: 0.005 local terms energy: -232.548961 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -608.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433941 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -183.315 Base-Backbone interact. energy: 0.875 local terms energy: -208.676357 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -510.196158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196158 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -151.320 Base-Backbone interact. energy: 0.427 local terms energy: -188.452551 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -469.930769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.930769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930769 (E_RNA) where: Base-Base interactions energy: -291.136 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.014 local terms energy: -178.780349 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -269.814617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814617 (E_RNA) where: Base-Base interactions energy: -126.971 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.292 local terms energy: -142.551631 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -195.975841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.975841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.975841 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -67.101 Base-Backbone interact. energy: -1.056 local terms energy: -122.640207 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.520 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: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -193.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.955748 (E_RNA) where: Base-Base interactions energy: -58.816 where: short stacking energy: -48.712 Base-Backbone interact. energy: -1.396 local terms energy: -133.744002 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -799.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.592423 (E_RNA) where: Base-Base interactions energy: -535.856 where: short stacking energy: -235.412 Base-Backbone interact. energy: -0.061 local terms energy: -263.675701 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -79.487 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -765.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.186044 (E_RNA) where: Base-Base interactions energy: -516.810 where: short stacking energy: -210.499 Base-Backbone interact. energy: -0.597 local terms energy: -247.778879 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -722.162763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.162763 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.087 local terms energy: -227.746698 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -714.934813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.934813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934813 (E_RNA) where: Base-Base interactions energy: -481.527 where: short stacking energy: -204.946 Base-Backbone interact. energy: -0.015 local terms energy: -233.392107 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -604.899539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899539 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -190.569 Base-Backbone interact. energy: -0.243 local terms energy: -210.689175 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -55.713 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -473.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493244 (E_RNA) where: Base-Base interactions energy: -289.025 where: short stacking energy: -122.161 Base-Backbone interact. energy: -1.354 local terms energy: -183.114109 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -411.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842475 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -121.189 Base-Backbone interact. energy: -2.319 local terms energy: -164.131461 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -238.448656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.448656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.448656 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.319 local terms energy: -142.073367 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -207.532014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.532014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.532014 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -82.196 Base-Backbone interact. energy: 3.320 local terms energy: -125.602866 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -200.143098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.143098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143098 (E_RNA) where: Base-Base interactions energy: -59.239 where: short stacking energy: -54.728 Base-Backbone interact. energy: -1.302 local terms energy: -139.601496 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -28.586 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -801.063603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.063603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.063603 (E_RNA) where: Base-Base interactions energy: -539.224 where: short stacking energy: -220.791 Base-Backbone interact. energy: -1.286 local terms energy: -260.553627 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -786.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.009872 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -227.009 Base-Backbone interact. energy: -1.957 local terms energy: -251.359285 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -700.239521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.239521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.239521 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -205.857 Base-Backbone interact. energy: -0.393 local terms energy: -239.858281 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -698.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.481662 (E_RNA) where: Base-Base interactions energy: -477.541 where: short stacking energy: -197.066 Base-Backbone interact. energy: -1.810 local terms energy: -219.130917 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -66.732 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -596.656110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656110 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.093 local terms energy: -207.161179 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -56.996 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: 399 Temperature: 1.150000 Total energy: -485.112269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112269 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -137.582 Base-Backbone interact. energy: -1.249 local terms energy: -184.139123 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -431.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.835874 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -131.514 Base-Backbone interact. energy: -2.567 local terms energy: -170.314465 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -219.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387176 (E_RNA) where: Base-Base interactions energy: -90.960 where: short stacking energy: -83.892 Base-Backbone interact. energy: 0.488 local terms energy: -128.915601 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -199.518350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.518350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.518350 (E_RNA) where: Base-Base interactions energy: -60.810 where: short stacking energy: -42.157 Base-Backbone interact. energy: 0.756 local terms energy: -139.463516 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.119 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -201.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.130486 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -66.004 Base-Backbone interact. energy: -1.363 local terms energy: -128.885973 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -5.946 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -794.718054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.718054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.718054 (E_RNA) where: Base-Base interactions energy: -536.466 where: short stacking energy: -227.352 Base-Backbone interact. energy: -0.035 local terms energy: -258.217090 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -77.725 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -768.834070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.834070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.834070 (E_RNA) where: Base-Base interactions energy: -540.323 where: short stacking energy: -217.195 Base-Backbone interact. energy: -0.102 local terms energy: -228.408628 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -70.988 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -716.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.794502 (E_RNA) where: Base-Base interactions energy: -476.554 where: short stacking energy: -203.842 Base-Backbone interact. energy: 1.378 local terms energy: -241.617989 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -700.627493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.627493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.627493 (E_RNA) where: Base-Base interactions energy: -475.829 where: short stacking energy: -199.950 Base-Backbone interact. energy: -0.677 local terms energy: -224.121268 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -579.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439863 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -168.998 Base-Backbone interact. energy: -1.396 local terms energy: -193.873039 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -489.569624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.569624 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -161.287 Base-Backbone interact. energy: -1.074 local terms energy: -162.884448 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -431.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.376750 (E_RNA) where: Base-Base interactions energy: -266.147 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.670 local terms energy: -164.560329 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -229.289040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289040 (E_RNA) where: Base-Base interactions energy: -85.490 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.317 local terms energy: -143.482285 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -196.377018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.377018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.377018 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.633 local terms energy: -127.336587 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -12.808 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -190.573029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.573029 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.349 local terms energy: -121.817666 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -792.353311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.353311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.353311 (E_RNA) where: Base-Base interactions energy: -551.924 where: short stacking energy: -229.575 Base-Backbone interact. energy: -0.426 local terms energy: -240.003372 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -749.264951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.264951 (E_RNA) where: Base-Base interactions energy: -504.271 where: short stacking energy: -216.790 Base-Backbone interact. energy: -1.974 local terms energy: -243.020141 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -725.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.845812 (E_RNA) where: Base-Base interactions energy: -490.090 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.159 local terms energy: -235.597093 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -689.168150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.168150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.168150 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -197.213 Base-Backbone interact. energy: 0.218 local terms energy: -230.746242 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -592.578372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578372 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.344 local terms energy: -206.103659 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -469.014991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.014991 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -119.004 Base-Backbone interact. energy: -2.078 local terms energy: -181.335678 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -437.209012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.209012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.209012 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -126.493 Base-Backbone interact. energy: -1.213 local terms energy: -203.774930 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -31.235 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: 401 Temperature: 1.250000 Total energy: -226.516748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.516748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.516748 (E_RNA) where: Base-Base interactions energy: -85.525 where: short stacking energy: -74.498 Base-Backbone interact. energy: -1.142 local terms energy: -139.849098 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -215.188356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.188356 (E_RNA) where: Base-Base interactions energy: -71.400 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.637 local terms energy: -143.151781 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -24.396 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -213.355474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.355474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.355474 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -49.614 Base-Backbone interact. energy: 6.036 local terms energy: -107.707504 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: 11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -790.991126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.991126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.991126 (E_RNA) where: Base-Base interactions energy: -536.153 where: short stacking energy: -235.031 Base-Backbone interact. energy: -1.287 local terms energy: -253.551027 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -78.190 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -760.523938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.523938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.523938 (E_RNA) where: Base-Base interactions energy: -528.434 where: short stacking energy: -227.243 Base-Backbone interact. energy: -1.495 local terms energy: -230.594730 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -701.873693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.873693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.873693 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -202.118 Base-Backbone interact. energy: -0.208 local terms energy: -229.875864 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -685.981905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.981905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.981905 (E_RNA) where: Base-Base interactions energy: -454.102 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.488 local terms energy: -231.391328 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -62.159 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -601.518447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518447 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.458 local terms energy: -228.394961 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -440.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051021 (E_RNA) where: Base-Base interactions energy: -275.966 where: short stacking energy: -108.922 Base-Backbone interact. energy: 0.888 local terms energy: -164.973748 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -15.987 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -412.691665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.691665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.691665 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -101.223 Base-Backbone interact. energy: -1.258 local terms energy: -177.610627 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -235.260586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.260586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.260586 (E_RNA) where: Base-Base interactions energy: -97.225 where: short stacking energy: -70.610 Base-Backbone interact. energy: -2.342 local terms energy: -135.693498 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.579 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -226.221021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.221021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.221021 (E_RNA) where: Base-Base interactions energy: -100.257 where: short stacking energy: -50.934 Base-Backbone interact. energy: -1.600 local terms energy: -124.364515 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 4.058 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -184.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.487244 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -58.439 Base-Backbone interact. energy: 0.482 local terms energy: -113.182293 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: 14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -813.201074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.201074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.201074 (E_RNA) where: Base-Base interactions energy: -544.242 where: short stacking energy: -233.314 Base-Backbone interact. energy: -1.714 local terms energy: -267.244749 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -760.381586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.381586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.381586 (E_RNA) where: Base-Base interactions energy: -521.747 where: short stacking energy: -222.174 Base-Backbone interact. energy: -0.697 local terms energy: -237.937581 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -77.234 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -708.519915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.519915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.519915 (E_RNA) where: Base-Base interactions energy: -471.601 where: short stacking energy: -203.051 Base-Backbone interact. energy: -2.343 local terms energy: -234.575363 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -698.407637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.407637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407637 (E_RNA) where: Base-Base interactions energy: -464.713 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.963 local terms energy: -232.731502 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -68.075 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.155753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155753 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -163.972 Base-Backbone interact. energy: -1.591 local terms energy: -199.871167 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -48.099 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -471.103977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.103977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103977 (E_RNA) where: Base-Base interactions energy: -292.402 where: short stacking energy: -138.590 Base-Backbone interact. energy: -1.454 local terms energy: -177.248171 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -36.944 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -375.306491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.306491 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -97.813 Base-Backbone interact. energy: 0.125 local terms energy: -159.508577 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -217.416494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416494 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -77.881 Base-Backbone interact. energy: -1.375 local terms energy: -128.153397 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -4.503 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -204.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875995 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -49.067 Base-Backbone interact. energy: 0.259 local terms energy: -128.590641 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: 14.858 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -193.401445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401445 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.190 local terms energy: -127.407683 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.279 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -792.362021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.362021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.362021 (E_RNA) where: Base-Base interactions energy: -544.542 where: short stacking energy: -224.129 Base-Backbone interact. energy: -0.370 local terms energy: -247.450199 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -77.101 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -769.217753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.217753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.217753 (E_RNA) where: Base-Base interactions energy: -519.923 where: short stacking energy: -227.172 Base-Backbone interact. energy: -0.100 local terms energy: -249.194941 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -710.997172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.997172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.997172 (E_RNA) where: Base-Base interactions energy: -467.988 where: short stacking energy: -196.384 Base-Backbone interact. energy: -0.699 local terms energy: -242.309933 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -712.613537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.613537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.613537 (E_RNA) where: Base-Base interactions energy: -472.361 where: short stacking energy: -204.347 Base-Backbone interact. energy: -0.676 local terms energy: -239.575665 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387227 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -173.397 Base-Backbone interact. energy: -2.096 local terms energy: -192.046625 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -488.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284340 (E_RNA) where: Base-Base interactions energy: -312.112 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.098 local terms energy: -176.074334 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -28.074 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -379.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.507190 (E_RNA) where: Base-Base interactions energy: -205.091 where: short stacking energy: -110.991 Base-Backbone interact. energy: -2.057 local terms energy: -172.359168 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -240.032209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.032209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.032209 (E_RNA) where: Base-Base interactions energy: -99.533 where: short stacking energy: -88.920 Base-Backbone interact. energy: -1.551 local terms energy: -138.948631 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.823 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -208.214473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.214473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.214473 (E_RNA) where: Base-Base interactions energy: -85.291 where: short stacking energy: -80.548 Base-Backbone interact. energy: -1.228 local terms energy: -121.694953 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -195.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.820271 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -72.346 Base-Backbone interact. energy: 0.568 local terms energy: -116.623659 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -25.706 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -805.411827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.411827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.411827 (E_RNA) where: Base-Base interactions energy: -543.544 where: short stacking energy: -227.067 Base-Backbone interact. energy: -1.175 local terms energy: -260.693038 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -773.500552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.500552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.500552 (E_RNA) where: Base-Base interactions energy: -514.628 where: short stacking energy: -224.830 Base-Backbone interact. energy: -0.578 local terms energy: -258.294597 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -721.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.065218 (E_RNA) where: Base-Base interactions energy: -476.820 where: short stacking energy: -214.549 Base-Backbone interact. energy: -0.490 local terms energy: -243.755063 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -680.627484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.627484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.627484 (E_RNA) where: Base-Base interactions energy: -460.020 where: short stacking energy: -193.571 Base-Backbone interact. energy: 2.909 local terms energy: -223.516933 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -578.158495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158495 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -179.716 Base-Backbone interact. energy: 0.364 local terms energy: -218.898980 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -481.115477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115477 (E_RNA) where: Base-Base interactions energy: -299.812 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.272 local terms energy: -181.031263 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -33.255 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -373.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.571842 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.128 local terms energy: -149.265159 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -241.352837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.352837 (E_RNA) where: Base-Base interactions energy: -98.446 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.449 local terms energy: -142.458096 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -230.747859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747859 (E_RNA) where: Base-Base interactions energy: -91.265 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.677 local terms energy: -138.806205 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -27.341 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -202.098986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.098986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.098986 (E_RNA) where: Base-Base interactions energy: -77.666 where: short stacking energy: -54.007 Base-Backbone interact. energy: -1.538 local terms energy: -122.894886 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -804.188322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.188322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.188322 (E_RNA) where: Base-Base interactions energy: -542.189 where: short stacking energy: -227.828 Base-Backbone interact. energy: -1.581 local terms energy: -260.417906 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -79.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -770.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.073313 (E_RNA) where: Base-Base interactions energy: -516.980 where: short stacking energy: -236.960 Base-Backbone interact. energy: -0.848 local terms energy: -252.245439 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -75.514 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -705.829546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.829546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.829546 (E_RNA) where: Base-Base interactions energy: -465.393 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.246 local terms energy: -240.190680 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -69.303 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -695.952269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.952269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.952269 (E_RNA) where: Base-Base interactions energy: -459.528 where: short stacking energy: -201.084 Base-Backbone interact. energy: -0.549 local terms energy: -235.874926 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -62.892 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -587.226808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226808 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -173.771 Base-Backbone interact. energy: -1.144 local terms energy: -216.962485 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -57.573 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -502.710314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.710314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710314 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -130.665 Base-Backbone interact. energy: 0.047 local terms energy: -184.127947 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -28.951 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -382.707776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707776 (E_RNA) where: Base-Base interactions energy: -231.602 where: short stacking energy: -113.000 Base-Backbone interact. energy: -2.632 local terms energy: -148.474208 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -15.379 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -248.206348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.206348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.206348 (E_RNA) where: Base-Base interactions energy: -118.218 where: short stacking energy: -72.512 Base-Backbone interact. energy: 1.047 local terms energy: -131.034828 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -220.507676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.507676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.507676 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -61.704 Base-Backbone interact. energy: 1.571 local terms energy: -138.207318 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -15.811 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -202.531219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.531219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.531219 (E_RNA) where: Base-Base interactions energy: -52.855 where: short stacking energy: -50.115 Base-Backbone interact. energy: -0.775 local terms energy: -148.901645 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -795.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.011667 (E_RNA) where: Base-Base interactions energy: -537.619 where: short stacking energy: -231.136 Base-Backbone interact. energy: -1.028 local terms energy: -256.364103 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -771.183586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.183586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.183586 (E_RNA) where: Base-Base interactions energy: -511.502 where: short stacking energy: -231.688 Base-Backbone interact. energy: -0.592 local terms energy: -259.089711 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -77.574 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -676.777665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777665 (E_RNA) where: Base-Base interactions energy: -457.549 where: short stacking energy: -197.935 Base-Backbone interact. energy: -1.973 local terms energy: -217.256179 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -63.271 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -713.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.681628 (E_RNA) where: Base-Base interactions energy: -467.151 where: short stacking energy: -208.503 Base-Backbone interact. energy: -0.256 local terms energy: -246.273769 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -618.636808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.636808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.636808 (E_RNA) where: Base-Base interactions energy: -408.361 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.880 local terms energy: -209.395628 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -524.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613391 (E_RNA) where: Base-Base interactions energy: -342.897 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.540 local terms energy: -181.176618 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -395.315022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315022 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -114.534 Base-Backbone interact. energy: 1.683 local terms energy: -168.220756 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -20.662 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: 407 Temperature: 1.250000 Total energy: -216.338284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.338284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.338284 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.451 local terms energy: -115.375915 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -25.609 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -202.912328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.912328 (E_RNA) where: Base-Base interactions energy: -72.829 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.651 local terms energy: -129.432897 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -16.270 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -213.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537064 (E_RNA) where: Base-Base interactions energy: -72.333 where: short stacking energy: -56.480 Base-Backbone interact. energy: -1.172 local terms energy: -140.032155 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.369 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -800.430507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.430507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.430507 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -236.871 Base-Backbone interact. energy: -0.467 local terms energy: -243.550345 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -763.695877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.695877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.695877 (E_RNA) where: Base-Base interactions energy: -528.166 where: short stacking energy: -237.826 Base-Backbone interact. energy: -0.133 local terms energy: -235.397386 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -77.672 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -733.569760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.569760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.569760 (E_RNA) where: Base-Base interactions energy: -484.054 where: short stacking energy: -225.631 Base-Backbone interact. energy: -2.553 local terms energy: -246.962917 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -70.372 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -649.391293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.391293 (E_RNA) where: Base-Base interactions energy: -449.515 where: short stacking energy: -189.370 Base-Backbone interact. energy: -1.291 local terms energy: -198.584842 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -593.588968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.588968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588968 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -182.482 Base-Backbone interact. energy: 0.231 local terms energy: -215.156071 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -519.896307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896307 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.503 local terms energy: -177.526903 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -390.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532519 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -103.288 Base-Backbone interact. energy: -2.270 local terms energy: -166.265705 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -20.106 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -228.307467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.307467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.307467 (E_RNA) where: Base-Base interactions energy: -74.144 where: short stacking energy: -67.808 Base-Backbone interact. energy: 1.832 local terms energy: -155.996084 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.343 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -234.696619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696619 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -59.687 Base-Backbone interact. energy: 1.095 local terms energy: -133.025423 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.977 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -184.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.243379 (E_RNA) where: Base-Base interactions energy: -64.229 where: short stacking energy: -44.625 Base-Backbone interact. energy: 0.876 local terms energy: -120.889830 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: 20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -804.805469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.805469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.805469 (E_RNA) where: Base-Base interactions energy: -542.594 where: short stacking energy: -242.832 Base-Backbone interact. energy: -0.321 local terms energy: -261.890239 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -80.930 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -751.297191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.297191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297191 (E_RNA) where: Base-Base interactions energy: -509.412 where: short stacking energy: -222.623 Base-Backbone interact. energy: -0.013 local terms energy: -241.871451 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -719.901373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.901373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.901373 (E_RNA) where: Base-Base interactions energy: -492.482 where: short stacking energy: -209.657 Base-Backbone interact. energy: -1.369 local terms energy: -226.050088 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -659.537122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.537122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.537122 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -195.129 Base-Backbone interact. energy: -0.585 local terms energy: -219.210743 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782508 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -157.472 Base-Backbone interact. energy: -1.563 local terms energy: -195.399441 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -520.190021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.190021 (E_RNA) where: Base-Base interactions energy: -343.573 where: short stacking energy: -146.053 Base-Backbone interact. energy: 1.002 local terms energy: -177.618856 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -421.974239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.974239 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -134.254 Base-Backbone interact. energy: -1.062 local terms energy: -150.643672 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -245.863004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.863004 (E_RNA) where: Base-Base interactions energy: -112.099 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.554 local terms energy: -133.209841 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -204.027703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.027703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.027703 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.327 local terms energy: -136.612057 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: 4.827 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -193.089915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.089915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089915 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -58.471 Base-Backbone interact. energy: -1.365 local terms energy: -121.578163 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.282 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -795.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.474256 (E_RNA) where: Base-Base interactions energy: -535.436 where: short stacking energy: -231.797 Base-Backbone interact. energy: -1.889 local terms energy: -258.149405 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -757.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.173663 (E_RNA) where: Base-Base interactions energy: -509.197 where: short stacking energy: -214.729 Base-Backbone interact. energy: -0.040 local terms energy: -247.936965 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -738.520883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.520883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.520883 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -201.788 Base-Backbone interact. energy: -0.926 local terms energy: -245.619612 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -652.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.773532 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.462 local terms energy: -222.259763 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -64.323 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.681549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681549 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -168.890 Base-Backbone interact. energy: -1.029 local terms energy: -198.306799 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -544.528109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528109 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.036 local terms energy: -184.946238 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -381.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879616 (E_RNA) where: Base-Base interactions energy: -216.972 where: short stacking energy: -95.783 Base-Backbone interact. energy: -1.092 local terms energy: -163.815854 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -17.122 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -216.357779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.357779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.357779 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.756 local terms energy: -134.583815 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -4.551 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -198.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.502234 (E_RNA) where: Base-Base interactions energy: -66.276 where: short stacking energy: -64.353 Base-Backbone interact. energy: -3.087 local terms energy: -129.139505 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -198.648714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.648714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.648714 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -48.205 Base-Backbone interact. energy: -0.576 local terms energy: -139.140232 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -796.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.842670 (E_RNA) where: Base-Base interactions energy: -535.525 where: short stacking energy: -222.500 Base-Backbone interact. energy: -0.855 local terms energy: -260.462171 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -770.006121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.006121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.006121 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -234.978 Base-Backbone interact. energy: -0.601 local terms energy: -253.816393 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -718.384059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.384059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.384059 (E_RNA) where: Base-Base interactions energy: -483.187 where: short stacking energy: -206.360 Base-Backbone interact. energy: -0.637 local terms energy: -234.561002 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -664.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.343469 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -199.546 Base-Backbone interact. energy: 3.439 local terms energy: -223.303711 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -585.467674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467674 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.639 local terms energy: -193.377929 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345327 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -163.315 Base-Backbone interact. energy: -1.542 local terms energy: -191.477647 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -484.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.579258 (E_RNA) where: Base-Base interactions energy: -289.265 where: short stacking energy: -130.163 Base-Backbone interact. energy: -1.662 local terms energy: -193.651876 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -226.306321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.306321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.306321 (E_RNA) where: Base-Base interactions energy: -89.828 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.456 local terms energy: -136.022133 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -220.366994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.366994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.366994 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.889 local terms energy: -140.422844 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -186.061735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.061735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.061735 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.529 local terms energy: -131.097284 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -18.704 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -804.488112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.488112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.488112 (E_RNA) where: Base-Base interactions energy: -542.193 where: short stacking energy: -232.067 Base-Backbone interact. energy: -2.856 local terms energy: -259.439273 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -80.540 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -783.153924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.153924 (E_RNA) where: Base-Base interactions energy: -541.576 where: short stacking energy: -224.916 Base-Backbone interact. energy: -1.044 local terms energy: -240.533727 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -74.906 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -718.270123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.270123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.270123 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -205.751 Base-Backbone interact. energy: -0.636 local terms energy: -236.648220 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -678.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.840105 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.279 local terms energy: -225.582695 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -60.300 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -621.777062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.777062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.777062 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -176.861 Base-Backbone interact. energy: 0.037 local terms energy: -225.054758 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -538.792348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792348 (E_RNA) where: Base-Base interactions energy: -353.910 where: short stacking energy: -128.644 Base-Backbone interact. energy: 0.132 local terms energy: -185.014045 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -486.677300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.677300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.677300 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.676 local terms energy: -179.467180 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.992 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -245.359191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.359191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359191 (E_RNA) where: Base-Base interactions energy: -99.503 where: short stacking energy: -69.526 Base-Backbone interact. energy: 0.517 local terms energy: -146.372668 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -208.804809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804809 (E_RNA) where: Base-Base interactions energy: -73.478 where: short stacking energy: -59.706 Base-Backbone interact. energy: -0.360 local terms energy: -134.965936 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -201.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357793 (E_RNA) where: Base-Base interactions energy: -72.732 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.412 local terms energy: -128.213511 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -797.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.774698 (E_RNA) where: Base-Base interactions energy: -550.162 where: short stacking energy: -237.141 Base-Backbone interact. energy: -2.096 local terms energy: -245.516066 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -78.118 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -772.839852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.839852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.839852 (E_RNA) where: Base-Base interactions energy: -513.665 where: short stacking energy: -207.309 Base-Backbone interact. energy: -0.804 local terms energy: -258.370867 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -72.027 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -714.856673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.856673 (E_RNA) where: Base-Base interactions energy: -477.378 where: short stacking energy: -215.699 Base-Backbone interact. energy: 0.027 local terms energy: -237.505495 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -66.967 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: 413 Temperature: 1.050000 Total energy: -672.233338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.233338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.233338 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -201.168 Base-Backbone interact. energy: -0.944 local terms energy: -233.227564 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -58.948 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: 413 Temperature: 1.100000 Total energy: -637.676714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.676714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.676714 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -198.347 Base-Backbone interact. energy: 1.447 local terms energy: -226.113752 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -65.404 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: 413 Temperature: 1.150000 Total energy: -529.214018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.214018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214018 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.342 local terms energy: -194.703740 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -509.592737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592737 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -139.285 Base-Backbone interact. energy: -1.859 local terms energy: -200.721183 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -265.128368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.128368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.128368 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.289 local terms energy: -152.983969 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -201.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.467072 (E_RNA) where: Base-Base interactions energy: -67.566 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.615 local terms energy: -133.286095 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -184.818799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.818799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.818799 (E_RNA) where: Base-Base interactions energy: -59.581 where: short stacking energy: -49.061 Base-Backbone interact. energy: -1.238 local terms energy: -123.999104 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.180 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -800.455168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.455168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.455168 (E_RNA) where: Base-Base interactions energy: -542.030 where: short stacking energy: -227.571 Base-Backbone interact. energy: -1.226 local terms energy: -257.198272 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -771.970268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.970268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.970268 (E_RNA) where: Base-Base interactions energy: -528.847 where: short stacking energy: -230.153 Base-Backbone interact. energy: -1.236 local terms energy: -241.886895 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -70.756 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -699.766698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.766698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.766698 (E_RNA) where: Base-Base interactions energy: -460.948 where: short stacking energy: -202.065 Base-Backbone interact. energy: 0.508 local terms energy: -239.326538 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -693.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.840180 (E_RNA) where: Base-Base interactions energy: -449.894 where: short stacking energy: -191.704 Base-Backbone interact. energy: -1.514 local terms energy: -242.432644 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -639.070430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.070430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.070430 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -194.650 Base-Backbone interact. energy: -0.891 local terms energy: -222.737215 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -60.244 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -532.945012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.945012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945012 (E_RNA) where: Base-Base interactions energy: -345.117 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.457 local terms energy: -187.371112 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -498.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.315048 (E_RNA) where: Base-Base interactions energy: -334.043 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.186 local terms energy: -164.085822 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -226.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113976 (E_RNA) where: Base-Base interactions energy: -85.663 where: short stacking energy: -71.343 Base-Backbone interact. energy: 1.188 local terms energy: -141.639136 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.107 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -211.330658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.330658 (E_RNA) where: Base-Base interactions energy: -78.019 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.191 local terms energy: -133.121094 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 0.212 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -194.119774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.119774 (E_RNA) where: Base-Base interactions energy: -71.409 where: short stacking energy: -67.239 Base-Backbone interact. energy: 1.064 local terms energy: -123.774066 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -801.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.308072 (E_RNA) where: Base-Base interactions energy: -541.928 where: short stacking energy: -229.940 Base-Backbone interact. energy: -0.605 local terms energy: -258.775276 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -80.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -766.692229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.692229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.692229 (E_RNA) where: Base-Base interactions energy: -520.603 where: short stacking energy: -220.661 Base-Backbone interact. energy: -0.634 local terms energy: -245.455374 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -71.285 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -714.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.583057 (E_RNA) where: Base-Base interactions energy: -468.764 where: short stacking energy: -209.720 Base-Backbone interact. energy: -0.325 local terms energy: -245.494686 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -68.852 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -724.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958676 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -211.841 Base-Backbone interact. energy: -0.761 local terms energy: -245.463871 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -74.483 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -629.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006778 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -180.845 Base-Backbone interact. energy: -0.825 local terms energy: -207.406544 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -517.923102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.923102 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.378 local terms energy: -202.742720 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -37.380 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -428.097656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.097656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.097656 (E_RNA) where: Base-Base interactions energy: -257.622 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.060 local terms energy: -170.415170 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -217.351677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.351677 (E_RNA) where: Base-Base interactions energy: -99.182 where: short stacking energy: -62.206 Base-Backbone interact. energy: 4.994 local terms energy: -123.163758 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -225.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.872483 (E_RNA) where: Base-Base interactions energy: -107.241 where: short stacking energy: -77.499 Base-Backbone interact. energy: -3.281 local terms energy: -115.350201 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -201.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.571552 (E_RNA) where: Base-Base interactions energy: -79.432 where: short stacking energy: -51.090 Base-Backbone interact. energy: -1.067 local terms energy: -121.072061 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -21.188 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -802.633480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.633480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.633480 (E_RNA) where: Base-Base interactions energy: -538.355 where: short stacking energy: -236.786 Base-Backbone interact. energy: -1.609 local terms energy: -262.669773 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -760.374062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.374062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.374062 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -220.323 Base-Backbone interact. energy: -1.725 local terms energy: -240.083338 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -72.693 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -731.364673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.364673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.364673 (E_RNA) where: Base-Base interactions energy: -488.396 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.916 local terms energy: -242.051955 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -717.694972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.694972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.694972 (E_RNA) where: Base-Base interactions energy: -471.172 where: short stacking energy: -211.513 Base-Backbone interact. energy: -1.348 local terms energy: -245.174618 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -642.681741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.681741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.681741 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -192.532 Base-Backbone interact. energy: -0.803 local terms energy: -220.412553 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -505.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.639281 (E_RNA) where: Base-Base interactions energy: -336.241 where: short stacking energy: -138.262 Base-Backbone interact. energy: -0.335 local terms energy: -169.062843 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.776 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -396.289975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.289975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289975 (E_RNA) where: Base-Base interactions energy: -229.828 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.982 local terms energy: -165.479521 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -237.124129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.124129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.124129 (E_RNA) where: Base-Base interactions energy: -88.460 where: short stacking energy: -80.938 Base-Backbone interact. energy: -1.468 local terms energy: -147.196635 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -239.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.124610 (E_RNA) where: Base-Base interactions energy: -91.629 where: short stacking energy: -59.343 Base-Backbone interact. energy: -2.805 local terms energy: -144.690854 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -221.264909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.264909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264909 (E_RNA) where: Base-Base interactions energy: -92.839 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.641 local terms energy: -127.785329 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -5.584 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -800.738238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.738238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.738238 (E_RNA) where: Base-Base interactions energy: -551.137 where: short stacking energy: -241.427 Base-Backbone interact. energy: -0.810 local terms energy: -248.791484 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -83.019 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -757.177788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.177788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.177788 (E_RNA) where: Base-Base interactions energy: -528.680 where: short stacking energy: -222.494 Base-Backbone interact. energy: -0.123 local terms energy: -228.374043 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -727.259027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.259027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.259027 (E_RNA) where: Base-Base interactions energy: -498.210 where: short stacking energy: -213.393 Base-Backbone interact. energy: -0.511 local terms energy: -228.537541 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -66.864 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -713.349354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.349354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.349354 (E_RNA) where: Base-Base interactions energy: -471.010 where: short stacking energy: -207.021 Base-Backbone interact. energy: -1.279 local terms energy: -241.060389 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -631.304032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.304032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.304032 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -196.740 Base-Backbone interact. energy: 2.621 local terms energy: -214.381049 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -57.016 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: 417 Temperature: 1.150000 Total energy: -526.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916900 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.893 local terms energy: -193.123555 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -413.725513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.725513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.725513 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.797 local terms energy: -174.453831 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -17.347 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -274.568135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.568135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.568135 (E_RNA) where: Base-Base interactions energy: -121.746 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.354 local terms energy: -152.467942 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -21.210 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -225.161038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161038 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.920 local terms energy: -123.168435 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: 9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -199.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.617216 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.334 local terms energy: -136.392422 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.709 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -802.924177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.924177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.924177 (E_RNA) where: Base-Base interactions energy: -544.251 where: short stacking energy: -238.397 Base-Backbone interact. energy: -1.465 local terms energy: -257.208015 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -758.021348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.021348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.021348 (E_RNA) where: Base-Base interactions energy: -510.587 where: short stacking energy: -215.889 Base-Backbone interact. energy: 0.153 local terms energy: -247.587670 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -73.969 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -710.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.698948 (E_RNA) where: Base-Base interactions energy: -464.420 where: short stacking energy: -213.796 Base-Backbone interact. energy: -1.814 local terms energy: -244.465229 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -690.089454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089454 (E_RNA) where: Base-Base interactions energy: -453.989 where: short stacking energy: -206.002 Base-Backbone interact. energy: -2.673 local terms energy: -233.427543 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -69.085 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -629.036480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.036480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.036480 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -195.199 Base-Backbone interact. energy: -1.847 local terms energy: -215.122534 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -517.548797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.548797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548797 (E_RNA) where: Base-Base interactions energy: -322.761 where: short stacking energy: -149.105 Base-Backbone interact. energy: 0.672 local terms energy: -195.459851 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -401.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.880437 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -116.145 Base-Backbone interact. energy: 2.846 local terms energy: -175.266643 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -221.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.632267 (E_RNA) where: Base-Base interactions energy: -86.437 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.471 local terms energy: -134.724375 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -13.669 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -217.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.597901 (E_RNA) where: Base-Base interactions energy: -74.112 where: short stacking energy: -60.245 Base-Backbone interact. energy: 0.476 local terms energy: -143.962028 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -189.968429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.968429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.968429 (E_RNA) where: Base-Base interactions energy: -59.827 where: short stacking energy: -46.491 Base-Backbone interact. energy: -1.156 local terms energy: -128.985747 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: 5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -796.069153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.069153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.069153 (E_RNA) where: Base-Base interactions energy: -535.217 where: short stacking energy: -238.362 Base-Backbone interact. energy: -0.940 local terms energy: -259.911703 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -757.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.027367 (E_RNA) where: Base-Base interactions energy: -504.314 where: short stacking energy: -232.358 Base-Backbone interact. energy: -0.263 local terms energy: -252.450376 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -76.677 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -705.836814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.836814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.836814 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -207.621 Base-Backbone interact. energy: -0.734 local terms energy: -247.103154 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -734.848561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.848561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.848561 (E_RNA) where: Base-Base interactions energy: -488.125 where: short stacking energy: -218.771 Base-Backbone interact. energy: -1.361 local terms energy: -245.362431 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -71.276 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -619.241735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.241735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.241735 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.127 local terms energy: -217.108463 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -54.636 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -514.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989659 (E_RNA) where: Base-Base interactions energy: -328.653 where: short stacking energy: -152.517 Base-Backbone interact. energy: -1.425 local terms energy: -184.912185 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -407.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.300072 (E_RNA) where: Base-Base interactions energy: -233.115 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.451 local terms energy: -173.734488 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -246.529382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.529382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.529382 (E_RNA) where: Base-Base interactions energy: -114.694 where: short stacking energy: -91.273 Base-Backbone interact. energy: 0.788 local terms energy: -132.623780 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -207.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727181 (E_RNA) where: Base-Base interactions energy: -79.594 where: short stacking energy: -65.125 Base-Backbone interact. energy: -1.605 local terms energy: -126.528488 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -221.158094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.158094 (E_RNA) where: Base-Base interactions energy: -84.044 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.935 local terms energy: -136.178601 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -9.119 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -805.543065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.543065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.543065 (E_RNA) where: Base-Base interactions energy: -536.585 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.538 local terms energy: -268.420523 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -81.010 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -771.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.855184 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -225.775 Base-Backbone interact. energy: -0.284 local terms energy: -253.595426 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -80.779 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -731.086975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.086975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.086975 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -198.700 Base-Backbone interact. energy: -1.104 local terms energy: -228.861587 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -58.695 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -691.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.520216 (E_RNA) where: Base-Base interactions energy: -451.932 where: short stacking energy: -203.369 Base-Backbone interact. energy: -0.927 local terms energy: -238.661114 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -632.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.480895 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -196.065 Base-Backbone interact. energy: -1.300 local terms energy: -221.620909 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -59.159 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -535.065459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065459 (E_RNA) where: Base-Base interactions energy: -341.997 where: short stacking energy: -160.289 Base-Backbone interact. energy: 2.833 local terms energy: -195.901252 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -235.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.185007 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -73.735 Base-Backbone interact. energy: -1.811 local terms energy: -150.664313 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -25.168 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -322.640963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.640963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.640963 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -88.816 Base-Backbone interact. energy: -1.170 local terms energy: -136.752548 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -7.136 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -200.164901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.164901 (E_RNA) where: Base-Base interactions energy: -60.875 where: short stacking energy: -51.036 Base-Backbone interact. energy: 0.474 local terms energy: -139.764549 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: 7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -195.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.507236 (E_RNA) where: Base-Base interactions energy: -73.521 where: short stacking energy: -48.689 Base-Backbone interact. energy: -1.012 local terms energy: -120.974529 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -802.160240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.160240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.160240 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -226.220 Base-Backbone interact. energy: -0.582 local terms energy: -272.947777 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -728.055264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.055264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.055264 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -211.871 Base-Backbone interact. energy: -0.334 local terms energy: -231.523434 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -66.725 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: 421 Temperature: 1.000000 Total energy: -743.954407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.954407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.954407 (E_RNA) where: Base-Base interactions energy: -497.215 where: short stacking energy: -223.261 Base-Backbone interact. energy: -0.192 local terms energy: -246.547938 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -691.698289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.698289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.698289 (E_RNA) where: Base-Base interactions energy: -451.471 where: short stacking energy: -206.864 Base-Backbone interact. energy: -0.093 local terms energy: -240.134529 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -630.083532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.083532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.083532 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.468 local terms energy: -224.273385 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -545.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158930 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -160.484 Base-Backbone interact. energy: 1.001 local terms energy: -187.783227 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -250.251869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.251869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251869 (E_RNA) where: Base-Base interactions energy: -106.758 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.682 local terms energy: -142.812331 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -304.750652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.750652 (E_RNA) where: Base-Base interactions energy: -160.159 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.650 local terms energy: -143.941238 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -203.187059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.187059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.187059 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -57.428 Base-Backbone interact. energy: -0.665 local terms energy: -132.396481 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -213.554152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554152 (E_RNA) where: Base-Base interactions energy: -72.869 where: short stacking energy: -68.095 Base-Backbone interact. energy: -1.392 local terms energy: -139.292924 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -7.868 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -806.575642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.575642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.575642 (E_RNA) where: Base-Base interactions energy: -551.574 where: short stacking energy: -239.800 Base-Backbone interact. energy: 1.303 local terms energy: -256.305076 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -721.126135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.126135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.126135 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -219.562 Base-Backbone interact. energy: -0.068 local terms energy: -237.272034 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -695.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.759894 (E_RNA) where: Base-Base interactions energy: -460.544 where: short stacking energy: -205.882 Base-Backbone interact. energy: -0.160 local terms energy: -235.056217 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -669.010865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.010865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.010865 (E_RNA) where: Base-Base interactions energy: -456.532 where: short stacking energy: -210.338 Base-Backbone interact. energy: -0.098 local terms energy: -212.379973 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -568.153699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153699 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -170.788 Base-Backbone interact. energy: -1.733 local terms energy: -184.575201 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -598.664430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.664430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664430 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -189.215 Base-Backbone interact. energy: 0.082 local terms energy: -197.244033 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -333.762171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.762171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762171 (E_RNA) where: Base-Base interactions energy: -185.780 where: short stacking energy: -100.945 Base-Backbone interact. energy: 1.103 local terms energy: -149.084693 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -217.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.778146 (E_RNA) where: Base-Base interactions energy: -89.844 where: short stacking energy: -48.694 Base-Backbone interact. energy: -1.719 local terms energy: -126.215473 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: 10.107 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: 422 Temperature: 1.300000 Total energy: -206.534702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534702 (E_RNA) where: Base-Base interactions energy: -64.897 where: short stacking energy: -56.171 Base-Backbone interact. energy: 1.147 local terms energy: -142.784466 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: 7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -184.767981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.767981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.767981 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -46.898 Base-Backbone interact. energy: -1.072 local terms energy: -130.176054 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -16.063 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -806.504502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.504502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.504502 (E_RNA) where: Base-Base interactions energy: -533.469 where: short stacking energy: -232.749 Base-Backbone interact. energy: -2.684 local terms energy: -270.351696 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -740.185744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.185744 (E_RNA) where: Base-Base interactions energy: -496.886 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.176 local terms energy: -243.123249 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -71.580 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -703.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.121432 (E_RNA) where: Base-Base interactions energy: -481.701 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.695 local terms energy: -219.725960 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -678.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.361986 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.652 local terms energy: -229.511221 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -532.692409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692409 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -156.867 Base-Backbone interact. energy: 1.633 local terms energy: -199.319867 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -565.207953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207953 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.990 local terms energy: -198.561911 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -338.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.720537 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -113.051 Base-Backbone interact. energy: 0.144 local terms energy: -154.776611 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -239.035019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.035019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.035019 (E_RNA) where: Base-Base interactions energy: -104.068 where: short stacking energy: -83.476 Base-Backbone interact. energy: 2.464 local terms energy: -137.431344 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -213.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.120597 (E_RNA) where: Base-Base interactions energy: -74.429 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.699 local terms energy: -137.992532 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -28.881 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -203.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.197684 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -55.330 Base-Backbone interact. energy: -0.373 local terms energy: -129.420994 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -795.298790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.298790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.298790 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -235.920 Base-Backbone interact. energy: -0.046 local terms energy: -258.654704 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -719.188027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.188027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.188027 (E_RNA) where: Base-Base interactions energy: -487.611 where: short stacking energy: -206.652 Base-Backbone interact. energy: 0.891 local terms energy: -232.467484 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -65.177 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -722.476221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.476221 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -214.923 Base-Backbone interact. energy: -0.226 local terms energy: -240.741745 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -685.103167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.103167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.103167 (E_RNA) where: Base-Base interactions energy: -460.028 where: short stacking energy: -210.509 Base-Backbone interact. energy: -2.011 local terms energy: -223.064273 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -601.122484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122484 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -189.843 Base-Backbone interact. energy: 0.032 local terms energy: -219.971815 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -51.748 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -504.146685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.146685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.146685 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.668 local terms energy: -170.364453 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -29.934 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -346.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.346050 (E_RNA) where: Base-Base interactions energy: -185.694 where: short stacking energy: -96.006 Base-Backbone interact. energy: 1.004 local terms energy: -161.656395 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -14.947 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -203.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.174114 (E_RNA) where: Base-Base interactions energy: -78.111 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.286 local terms energy: -124.777693 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -212.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852071 (E_RNA) where: Base-Base interactions energy: -72.196 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.478 local terms energy: -140.177626 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: 5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -199.997681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.997681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.997681 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -51.783 Base-Backbone interact. energy: -2.500 local terms energy: -127.754285 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: 12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -808.010701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.010701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.010701 (E_RNA) where: Base-Base interactions energy: -547.769 where: short stacking energy: -232.984 Base-Backbone interact. energy: -0.536 local terms energy: -259.705452 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -724.859522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.859522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859522 (E_RNA) where: Base-Base interactions energy: -468.922 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.058 local terms energy: -255.879335 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -728.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.326723 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -213.655 Base-Backbone interact. energy: -2.447 local terms energy: -230.128396 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -66.885 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -687.866408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.866408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.866408 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -204.228 Base-Backbone interact. energy: 0.293 local terms energy: -237.247526 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -610.347730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347730 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -187.148 Base-Backbone interact. energy: -1.051 local terms energy: -218.734334 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -484.424882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.424882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424882 (E_RNA) where: Base-Base interactions energy: -294.906 where: short stacking energy: -132.819 Base-Backbone interact. energy: 0.808 local terms energy: -190.326744 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -402.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.927858 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -119.460 Base-Backbone interact. energy: 0.237 local terms energy: -170.105937 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -215.807891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807891 (E_RNA) where: Base-Base interactions energy: -86.032 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.771 local terms energy: -129.005766 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -11.452 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -249.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086565 (E_RNA) where: Base-Base interactions energy: -110.012 where: short stacking energy: -58.340 Base-Backbone interact. energy: -1.920 local terms energy: -137.154580 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -4.524 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -184.139799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.139799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.139799 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -45.085 Base-Backbone interact. energy: -0.698 local terms energy: -124.558497 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: 5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -802.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.400887 (E_RNA) where: Base-Base interactions energy: -554.020 where: short stacking energy: -240.088 Base-Backbone interact. energy: -0.938 local terms energy: -247.443079 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -710.937944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.937944 (E_RNA) where: Base-Base interactions energy: -474.795 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.238 local terms energy: -235.905808 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -751.917623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.917623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.917623 (E_RNA) where: Base-Base interactions energy: -499.771 where: short stacking energy: -211.308 Base-Backbone interact. energy: -0.569 local terms energy: -251.577519 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -74.268 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -679.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.420454 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -204.638 Base-Backbone interact. energy: -0.923 local terms energy: -238.818949 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -70.548 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -572.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339769 (E_RNA) where: Base-Base interactions energy: -360.800 where: short stacking energy: -174.224 Base-Backbone interact. energy: -1.816 local terms energy: -209.724087 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -499.173816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173816 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.312 local terms energy: -190.770747 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -379.994401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994401 (E_RNA) where: Base-Base interactions energy: -210.610 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.432 local terms energy: -168.952293 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -224.699830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.699830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.699830 (E_RNA) where: Base-Base interactions energy: -76.288 where: short stacking energy: -62.292 Base-Backbone interact. energy: 0.489 local terms energy: -148.900964 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -23.529 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -205.476996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.476996 (E_RNA) where: Base-Base interactions energy: -71.077 where: short stacking energy: -65.370 Base-Backbone interact. energy: 0.537 local terms energy: -134.937479 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -216.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.913894 (E_RNA) where: Base-Base interactions energy: -87.197 where: short stacking energy: -66.126 Base-Backbone interact. energy: -2.831 local terms energy: -126.885979 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.007 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -815.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418313 (E_RNA) where: Base-Base interactions energy: -556.597 where: short stacking energy: -232.467 Base-Backbone interact. energy: -1.768 local terms energy: -257.053579 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -78.803 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -770.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.711278 (E_RNA) where: Base-Base interactions energy: -513.287 where: short stacking energy: -226.718 Base-Backbone interact. energy: -1.014 local terms energy: -256.410411 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -727.408861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.408861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.408861 (E_RNA) where: Base-Base interactions energy: -494.946 where: short stacking energy: -220.559 Base-Backbone interact. energy: -1.015 local terms energy: -231.448399 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -74.278 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -664.695477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.695477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.695477 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -202.232 Base-Backbone interact. energy: -1.055 local terms energy: -227.304738 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -67.662 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -596.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679325 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -182.368 Base-Backbone interact. energy: -2.327 local terms energy: -196.923853 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -495.353415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353415 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -140.210 Base-Backbone interact. energy: -1.368 local terms energy: -188.085641 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -382.547569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.547569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.547569 (E_RNA) where: Base-Base interactions energy: -218.645 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.618 local terms energy: -163.284138 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -22.427 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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -248.690344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.690344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.690344 (E_RNA) where: Base-Base interactions energy: -118.907 where: short stacking energy: -75.355 Base-Backbone interact. energy: 0.360 local terms energy: -130.143266 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -197.375340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.375340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.375340 (E_RNA) where: Base-Base interactions energy: -77.830 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.614 local terms energy: -118.931419 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: 11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -200.096938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.096938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.096938 (E_RNA) where: Base-Base interactions energy: -79.613 where: short stacking energy: -69.597 Base-Backbone interact. energy: -0.339 local terms energy: -120.144747 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -820.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.217415 (E_RNA) where: Base-Base interactions energy: -553.620 where: short stacking energy: -245.727 Base-Backbone interact. energy: -0.234 local terms energy: -266.363550 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -80.241 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: 428 Temperature: 0.950000 Total energy: -750.512743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512743 (E_RNA) where: Base-Base interactions energy: -505.219 where: short stacking energy: -219.338 Base-Backbone interact. energy: -0.619 local terms energy: -244.675171 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -67.377 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: 428 Temperature: 1.000000 Total energy: -697.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.035032 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -214.232 Base-Backbone interact. energy: -0.143 local terms energy: -235.309636 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -74.034 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -696.817330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.817330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.817330 (E_RNA) where: Base-Base interactions energy: -466.118 where: short stacking energy: -206.818 Base-Backbone interact. energy: -0.452 local terms energy: -230.247366 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -590.799506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799506 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -186.987 Base-Backbone interact. energy: -0.220 local terms energy: -208.139188 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -47.939 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -492.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.293802 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -138.228 Base-Backbone interact. energy: 1.106 local terms energy: -188.379212 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -371.725567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.725567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725567 (E_RNA) where: Base-Base interactions energy: -210.639 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.098 local terms energy: -160.989210 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -234.822513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.822513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.822513 (E_RNA) where: Base-Base interactions energy: -89.938 where: short stacking energy: -69.166 Base-Backbone interact. energy: 1.598 local terms energy: -146.482733 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -230.609126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.609126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.609126 (E_RNA) where: Base-Base interactions energy: -112.942 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.671 local terms energy: -116.995994 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: 2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -193.374433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.374433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.374433 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -59.403 Base-Backbone interact. energy: -0.531 local terms energy: -125.617524 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -16.657 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -812.328753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.328753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.328753 (E_RNA) where: Base-Base interactions energy: -554.114 where: short stacking energy: -231.133 Base-Backbone interact. energy: -0.661 local terms energy: -257.553497 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -731.933635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.933635 (E_RNA) where: Base-Base interactions energy: -488.245 where: short stacking energy: -224.992 Base-Backbone interact. energy: -0.128 local terms energy: -243.561075 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -720.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.516666 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -202.593 Base-Backbone interact. energy: -2.379 local terms energy: -238.733656 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -711.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.910963 (E_RNA) where: Base-Base interactions energy: -484.257 where: short stacking energy: -208.392 Base-Backbone interact. energy: -0.435 local terms energy: -227.218877 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -620.920097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.920097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.920097 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -184.775 Base-Backbone interact. energy: -0.853 local terms energy: -216.068312 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -504.389900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389900 (E_RNA) where: Base-Base interactions energy: -321.540 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.586 local terms energy: -181.263791 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -377.854248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854248 (E_RNA) where: Base-Base interactions energy: -210.992 where: short stacking energy: -119.418 Base-Backbone interact. energy: -1.289 local terms energy: -165.573725 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -26.206 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -235.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.456951 (E_RNA) where: Base-Base interactions energy: -116.380 where: short stacking energy: -74.099 Base-Backbone interact. energy: 0.417 local terms energy: -119.493843 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.744 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -224.117818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.117818 (E_RNA) where: Base-Base interactions energy: -85.839 where: short stacking energy: -67.730 Base-Backbone interact. energy: 0.270 local terms energy: -138.548875 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -16.570 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -210.309767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.309767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309767 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -55.818 Base-Backbone interact. energy: 2.134 local terms energy: -139.013078 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -6.653 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: 430 Temperature: 0.900000 Total energy: -794.128753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.128753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.128753 (E_RNA) where: Base-Base interactions energy: -537.165 where: short stacking energy: -225.481 Base-Backbone interact. energy: 0.800 local terms energy: -257.763891 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -78.341 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -735.732876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.732876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.732876 (E_RNA) where: Base-Base interactions energy: -481.524 where: short stacking energy: -228.041 Base-Backbone interact. energy: -0.689 local terms energy: -253.519504 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -75.669 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -767.065855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.065855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.065855 (E_RNA) where: Base-Base interactions energy: -530.401 where: short stacking energy: -221.713 Base-Backbone interact. energy: -0.827 local terms energy: -235.837963 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -75.825 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -712.718018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.718018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.718018 (E_RNA) where: Base-Base interactions energy: -455.739 where: short stacking energy: -198.470 Base-Backbone interact. energy: -0.697 local terms energy: -256.282226 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -579.212117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212117 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -167.130 Base-Backbone interact. energy: -2.348 local terms energy: -199.620400 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -529.896364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.896364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.896364 (E_RNA) where: Base-Base interactions energy: -340.316 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.485 local terms energy: -189.095044 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -42.746 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -385.076634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.076634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.076634 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -121.131 Base-Backbone interact. energy: 1.378 local terms energy: -172.149015 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -207.986748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.986748 (E_RNA) where: Base-Base interactions energy: -83.854 where: short stacking energy: -73.303 Base-Backbone interact. energy: 0.112 local terms energy: -124.244439 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -4.125 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -193.801889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.801889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.801889 (E_RNA) where: Base-Base interactions energy: -63.694 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.856 local terms energy: -129.251485 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -19.841 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -186.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.300485 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -52.570 Base-Backbone interact. energy: 0.474 local terms energy: -120.374354 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: 6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -814.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.468922 (E_RNA) where: Base-Base interactions energy: -558.351 where: short stacking energy: -222.585 Base-Backbone interact. energy: -1.056 local terms energy: -255.062442 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -74.611 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: 431 Temperature: 0.950000 Total energy: -759.951858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.951858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.951858 (E_RNA) where: Base-Base interactions energy: -511.463 where: short stacking energy: -230.249 Base-Backbone interact. energy: -0.441 local terms energy: -248.047896 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -78.483 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -706.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.470932 (E_RNA) where: Base-Base interactions energy: -473.269 where: short stacking energy: -217.518 Base-Backbone interact. energy: -0.138 local terms energy: -233.063710 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -698.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.649122 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -215.285 Base-Backbone interact. energy: -0.350 local terms energy: -235.239309 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -66.655 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -585.012404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012404 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -166.767 Base-Backbone interact. energy: -1.251 local terms energy: -215.986846 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.097 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: 431 Temperature: 1.150000 Total energy: -508.507970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507970 (E_RNA) where: Base-Base interactions energy: -309.580 where: short stacking energy: -141.893 Base-Backbone interact. energy: -1.476 local terms energy: -197.451873 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -397.787106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.787106 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.643 local terms energy: -181.848657 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -249.616613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.616613 (E_RNA) where: Base-Base interactions energy: -98.685 where: short stacking energy: -65.503 Base-Backbone interact. energy: 0.723 local terms energy: -151.655193 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -22.355 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -199.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.438681 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.666 local terms energy: -125.541895 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: 13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -195.540443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.540443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.540443 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -46.862 Base-Backbone interact. energy: 1.496 local terms energy: -125.577517 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -792.004474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.004474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.004474 (E_RNA) where: Base-Base interactions energy: -532.161 where: short stacking energy: -231.363 Base-Backbone interact. energy: -1.371 local terms energy: -258.472285 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -77.316 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -770.070653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.070653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.070653 (E_RNA) where: Base-Base interactions energy: -513.678 where: short stacking energy: -224.547 Base-Backbone interact. energy: -2.099 local terms energy: -254.293355 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -74.438 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -726.953320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.953320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.953320 (E_RNA) where: Base-Base interactions energy: -495.688 where: short stacking energy: -205.908 Base-Backbone interact. energy: -1.903 local terms energy: -229.362234 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -63.301 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -684.078784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.078784 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.410 local terms energy: -239.041774 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -511.229570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229570 (E_RNA) where: Base-Base interactions energy: -313.213 where: short stacking energy: -129.616 Base-Backbone interact. energy: -1.590 local terms energy: -196.427080 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -547.156545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156545 (E_RNA) where: Base-Base interactions energy: -349.788 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.695 local terms energy: -196.672886 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -42.969 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -376.220421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.220421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.220421 (E_RNA) where: Base-Base interactions energy: -209.978 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.855 local terms energy: -165.387381 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -240.133559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.133559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.133559 (E_RNA) where: Base-Base interactions energy: -110.283 where: short stacking energy: -72.025 Base-Backbone interact. energy: 2.209 local terms energy: -132.059303 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -23.650 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -205.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.358394 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -54.969 Base-Backbone interact. energy: -1.732 local terms energy: -120.951154 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: 8.311 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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -190.919552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.919552 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -60.461 Base-Backbone interact. energy: 0.034 local terms energy: -127.946674 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: 6.449 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: 433 Temperature: 0.900000 Total energy: -793.305164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.305164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.305164 (E_RNA) where: Base-Base interactions energy: -545.499 where: short stacking energy: -225.010 Base-Backbone interact. energy: -1.213 local terms energy: -246.593422 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -74.117 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -769.542260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.542260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.542260 (E_RNA) where: Base-Base interactions energy: -522.101 where: short stacking energy: -218.029 Base-Backbone interact. energy: -0.463 local terms energy: -246.978902 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -725.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.406689 (E_RNA) where: Base-Base interactions energy: -483.254 where: short stacking energy: -208.862 Base-Backbone interact. energy: -1.201 local terms energy: -240.951650 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -64.892 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -689.894797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.894797 (E_RNA) where: Base-Base interactions energy: -459.037 where: short stacking energy: -208.122 Base-Backbone interact. energy: -0.577 local terms energy: -230.281518 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -66.360 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -515.556418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556418 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -136.218 Base-Backbone interact. energy: -1.565 local terms energy: -203.344811 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800372 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.922 local terms energy: -209.924745 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -383.140447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.140447 (E_RNA) where: Base-Base interactions energy: -201.462 where: short stacking energy: -106.391 Base-Backbone interact. energy: -1.668 local terms energy: -180.010608 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -226.525857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525857 (E_RNA) where: Base-Base interactions energy: -73.902 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.129 local terms energy: -152.493969 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -195.081466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.081466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.081466 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -69.868 Base-Backbone interact. energy: 1.750 local terms energy: -121.371412 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -12.102 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: 433 Temperature: 1.350000 Total energy: -197.769087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769087 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.764 local terms energy: -133.275717 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -795.270741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.270741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.270741 (E_RNA) where: Base-Base interactions energy: -540.194 where: short stacking energy: -234.607 Base-Backbone interact. energy: -0.810 local terms energy: -254.266260 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -80.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -769.448146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.448146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.448146 (E_RNA) where: Base-Base interactions energy: -517.315 where: short stacking energy: -218.454 Base-Backbone interact. energy: -2.019 local terms energy: -250.114005 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -68.332 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -729.785086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.785086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.785086 (E_RNA) where: Base-Base interactions energy: -495.809 where: short stacking energy: -210.477 Base-Backbone interact. energy: -1.460 local terms energy: -232.516289 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -71.312 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: 434 Temperature: 1.050000 Total energy: -658.358090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.358090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.358090 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -184.733 Base-Backbone interact. energy: -1.199 local terms energy: -216.694809 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -572.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650883 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -157.996 Base-Backbone interact. energy: -1.084 local terms energy: -200.369396 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -509.010014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.010014 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -153.120 Base-Backbone interact. energy: 3.816 local terms energy: -188.561883 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -389.463419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.463419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463419 (E_RNA) where: Base-Base interactions energy: -229.233 where: short stacking energy: -107.698 Base-Backbone interact. energy: -1.025 local terms energy: -159.205553 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -23.246 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -218.251248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251248 (E_RNA) where: Base-Base interactions energy: -70.094 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.392 local terms energy: -147.765811 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -26.759 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -205.594095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.594095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.594095 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -55.972 Base-Backbone interact. energy: 1.453 local terms energy: -132.460508 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: 5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -195.185296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.185296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.185296 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.596 local terms energy: -133.806103 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -23.534 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -802.755370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.755370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.755370 (E_RNA) where: Base-Base interactions energy: -548.546 where: short stacking energy: -233.546 Base-Backbone interact. energy: -1.014 local terms energy: -253.195407 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -767.703176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.703176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.703176 (E_RNA) where: Base-Base interactions energy: -519.917 where: short stacking energy: -219.562 Base-Backbone interact. energy: -1.436 local terms energy: -246.350021 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -74.134 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -723.543306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.543306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.543306 (E_RNA) where: Base-Base interactions energy: -488.291 where: short stacking energy: -205.614 Base-Backbone interact. energy: -0.343 local terms energy: -234.909403 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -677.747382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.747382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.747382 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -209.215 Base-Backbone interact. energy: -0.426 local terms energy: -225.605651 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -604.566723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.566723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566723 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -194.475 Base-Backbone interact. energy: -0.643 local terms energy: -197.336426 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -511.698129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698129 (E_RNA) where: Base-Base interactions energy: -308.373 where: short stacking energy: -143.297 Base-Backbone interact. energy: -1.895 local terms energy: -201.430702 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -381.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.209904 (E_RNA) where: Base-Base interactions energy: -222.874 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.162 local terms energy: -158.173611 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -223.615373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.615373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.615373 (E_RNA) where: Base-Base interactions energy: -78.455 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.333 local terms energy: -144.828066 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -223.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272448 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -61.490 Base-Backbone interact. energy: -2.282 local terms energy: -151.739540 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -187.504545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.504545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.504545 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.875 local terms energy: -124.918933 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -798.458484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.458484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.458484 (E_RNA) where: Base-Base interactions energy: -543.656 where: short stacking energy: -230.576 Base-Backbone interact. energy: 1.414 local terms energy: -256.215687 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -74.892 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -772.411958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.411958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.411958 (E_RNA) where: Base-Base interactions energy: -537.066 where: short stacking energy: -235.262 Base-Backbone interact. energy: -0.656 local terms energy: -234.689953 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -711.708038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.708038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.708038 (E_RNA) where: Base-Base interactions energy: -476.328 where: short stacking energy: -215.090 Base-Backbone interact. energy: -0.411 local terms energy: -234.969016 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -675.659715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.659715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.659715 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -202.966 Base-Backbone interact. energy: -0.185 local terms energy: -221.763758 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -60.037 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.319606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319606 (E_RNA) where: Base-Base interactions energy: -383.531 where: short stacking energy: -172.956 Base-Backbone interact. energy: 0.807 local terms energy: -202.595636 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -504.333657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.333657 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -143.390 Base-Backbone interact. energy: -1.376 local terms energy: -204.866869 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -382.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.475157 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -111.448 Base-Backbone interact. energy: -1.122 local terms energy: -165.819049 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -218.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.918747 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.163 local terms energy: -158.834385 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -13.864 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -209.073486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.073486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.073486 (E_RNA) where: Base-Base interactions energy: -68.557 where: short stacking energy: -66.376 Base-Backbone interact. energy: 4.253 local terms energy: -144.770006 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -217.644752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.644752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.644752 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -53.671 Base-Backbone interact. energy: 1.110 local terms energy: -133.760664 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -798.264536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.264536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.264536 (E_RNA) where: Base-Base interactions energy: -532.486 where: short stacking energy: -232.699 Base-Backbone interact. energy: -0.334 local terms energy: -265.444407 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -780.764474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.764474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.764474 (E_RNA) where: Base-Base interactions energy: -530.900 where: short stacking energy: -243.424 Base-Backbone interact. energy: -1.124 local terms energy: -248.740305 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -75.798 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -712.285865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.285865 (E_RNA) where: Base-Base interactions energy: -483.935 where: short stacking energy: -227.103 Base-Backbone interact. energy: 6.035 local terms energy: -234.386006 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -70.905 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -685.668000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.668000 (E_RNA) where: Base-Base interactions energy: -451.493 where: short stacking energy: -213.357 Base-Backbone interact. energy: -0.748 local terms energy: -233.427261 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -65.810 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -565.371870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371870 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -165.392 Base-Backbone interact. energy: 5.500 local terms energy: -212.085298 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -501.727130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.727130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727130 (E_RNA) where: Base-Base interactions energy: -308.308 where: short stacking energy: -159.319 Base-Backbone interact. energy: 0.156 local terms energy: -193.575564 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -381.798032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798032 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.982 local terms energy: -152.130704 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -18.185 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -221.917105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.917105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.917105 (E_RNA) where: Base-Base interactions energy: -92.017 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.521 local terms energy: -129.379082 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -7.664 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -208.342546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.342546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.342546 (E_RNA) where: Base-Base interactions energy: -92.436 where: short stacking energy: -77.612 Base-Backbone interact. energy: -1.684 local terms energy: -114.222343 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: 6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -207.084934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.084934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.084934 (E_RNA) where: Base-Base interactions energy: -73.630 where: short stacking energy: -46.425 Base-Backbone interact. energy: -3.378 local terms energy: -130.077169 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: 9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -816.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.987824 (E_RNA) where: Base-Base interactions energy: -551.446 where: short stacking energy: -242.583 Base-Backbone interact. energy: -1.473 local terms energy: -264.068359 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -80.878 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -780.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.982938 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -235.920 Base-Backbone interact. energy: -1.349 local terms energy: -255.573311 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -725.390131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.390131 (E_RNA) where: Base-Base interactions energy: -497.942 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.211 local terms energy: -227.236651 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -668.189679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.189679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.189679 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -199.864 Base-Backbone interact. energy: 0.592 local terms energy: -217.797034 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -573.856189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856189 (E_RNA) where: Base-Base interactions energy: -362.463 where: short stacking energy: -176.320 Base-Backbone interact. energy: -1.280 local terms energy: -210.113189 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -475.877238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877238 (E_RNA) where: Base-Base interactions energy: -299.696 where: short stacking energy: -140.201 Base-Backbone interact. energy: 0.811 local terms energy: -176.992374 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -474.057524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.057524 (E_RNA) where: Base-Base interactions energy: -290.524 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.067 local terms energy: -183.467125 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -231.081500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.081500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.081500 (E_RNA) where: Base-Base interactions energy: -90.684 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.960 local terms energy: -139.437656 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -210.345019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.345019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.345019 (E_RNA) where: Base-Base interactions energy: -73.038 where: short stacking energy: -70.855 Base-Backbone interact. energy: 0.002 local terms energy: -137.308561 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -211.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.988225 (E_RNA) where: Base-Base interactions energy: -104.711 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.513 local terms energy: -106.763901 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: 12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -814.240093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.240093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.240093 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -242.191 Base-Backbone interact. energy: -0.801 local terms energy: -258.091885 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -781.059332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.059332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.059332 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -213.480 Base-Backbone interact. energy: -1.582 local terms energy: -256.393413 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -700.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.716805 (E_RNA) where: Base-Base interactions energy: -474.445 where: short stacking energy: -203.466 Base-Backbone interact. energy: -0.775 local terms energy: -225.496729 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -58.763 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -689.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.415910 (E_RNA) where: Base-Base interactions energy: -466.238 where: short stacking energy: -212.710 Base-Backbone interact. energy: -0.238 local terms energy: -222.939811 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -73.009 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.156373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156373 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -174.095 Base-Backbone interact. energy: 0.442 local terms energy: -214.572917 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -498.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694557 (E_RNA) where: Base-Base interactions energy: -305.720 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.491 local terms energy: -192.483550 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -414.094949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.094949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.094949 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -114.989 Base-Backbone interact. energy: -1.331 local terms energy: -176.468777 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -28.976 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -228.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868343 (E_RNA) where: Base-Base interactions energy: -89.864 where: short stacking energy: -73.988 Base-Backbone interact. energy: 1.976 local terms energy: -140.980246 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -223.418095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.418095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.418095 (E_RNA) where: Base-Base interactions energy: -86.320 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.776 local terms energy: -136.321981 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: 2.002 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -192.319204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.319204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.319204 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.851 local terms energy: -130.466142 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: 12.741 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -802.345115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.345115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.345115 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -239.135 Base-Backbone interact. energy: -1.178 local terms energy: -257.618443 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -781.025366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.025366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.025366 (E_RNA) where: Base-Base interactions energy: -543.199 where: short stacking energy: -225.981 Base-Backbone interact. energy: -1.075 local terms energy: -236.750915 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -705.233478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.233478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.233478 (E_RNA) where: Base-Base interactions energy: -476.886 where: short stacking energy: -200.946 Base-Backbone interact. energy: -0.570 local terms energy: -227.777342 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -61.959 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -685.002923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.002923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.002923 (E_RNA) where: Base-Base interactions energy: -461.517 where: short stacking energy: -215.636 Base-Backbone interact. energy: -1.410 local terms energy: -222.076314 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.549007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549007 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.144 local terms energy: -219.151197 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -50.910 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -519.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939311 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -162.632 Base-Backbone interact. energy: -1.173 local terms energy: -187.963557 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -360.212164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.212164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.212164 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -107.697 Base-Backbone interact. energy: 1.607 local terms energy: -166.852697 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -238.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.615108 (E_RNA) where: Base-Base interactions energy: -88.719 where: short stacking energy: -66.311 Base-Backbone interact. energy: -2.537 local terms energy: -147.358962 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: 4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -216.961134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.961134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.961134 (E_RNA) where: Base-Base interactions energy: -83.282 where: short stacking energy: -65.569 Base-Backbone interact. energy: 0.133 local terms energy: -133.811470 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -200.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.859970 (E_RNA) where: Base-Base interactions energy: -77.880 where: short stacking energy: -60.052 Base-Backbone interact. energy: -1.079 local terms energy: -121.900184 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.160 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -806.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.866725 (E_RNA) where: Base-Base interactions energy: -545.084 where: short stacking energy: -243.335 Base-Backbone interact. energy: -1.255 local terms energy: -260.527978 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -773.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.635038 (E_RNA) where: Base-Base interactions energy: -517.469 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.032 local terms energy: -256.133543 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -703.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.193199 (E_RNA) where: Base-Base interactions energy: -467.781 where: short stacking energy: -208.690 Base-Backbone interact. energy: -1.016 local terms energy: -234.395955 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -62.399 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -713.030256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.030256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.030256 (E_RNA) where: Base-Base interactions energy: -486.656 where: short stacking energy: -203.752 Base-Backbone interact. energy: -1.410 local terms energy: -224.964454 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -568.110712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110712 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -173.704 Base-Backbone interact. energy: 0.785 local terms energy: -192.740244 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.248037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248037 (E_RNA) where: Base-Base interactions energy: -325.449 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.816 local terms energy: -198.982727 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -405.095018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095018 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -132.512 Base-Backbone interact. energy: -1.108 local terms energy: -165.496569 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -34.993 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -287.020681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020681 (E_RNA) where: Base-Base interactions energy: -135.365 where: short stacking energy: -85.879 Base-Backbone interact. energy: 0.553 local terms energy: -152.208661 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -11.085 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -205.865905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.865905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.865905 (E_RNA) where: Base-Base interactions energy: -76.358 where: short stacking energy: -67.640 Base-Backbone interact. energy: -2.151 local terms energy: -127.357062 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: 4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -187.429108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.429108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.429108 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.406 local terms energy: -127.051788 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -10.041 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -801.411916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.411916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.411916 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -237.754 Base-Backbone interact. energy: -0.532 local terms energy: -263.150151 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -768.965306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.965306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.965306 (E_RNA) where: Base-Base interactions energy: -522.024 where: short stacking energy: -218.201 Base-Backbone interact. energy: -2.578 local terms energy: -244.362900 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -753.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.992225 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -217.348 Base-Backbone interact. energy: -0.138 local terms energy: -242.302513 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -72.519 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -695.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.309942 (E_RNA) where: Base-Base interactions energy: -458.489 where: short stacking energy: -201.468 Base-Backbone interact. energy: -0.618 local terms energy: -236.203329 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -64.318 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -597.437646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437646 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.249 local terms energy: -216.764265 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -52.987 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -501.757842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.757842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757842 (E_RNA) where: Base-Base interactions energy: -321.839 where: short stacking energy: -154.678 Base-Backbone interact. energy: -1.474 local terms energy: -178.444134 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -410.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.350351 (E_RNA) where: Base-Base interactions energy: -241.486 where: short stacking energy: -126.963 Base-Backbone interact. energy: -1.084 local terms energy: -167.780145 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -25.587 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -262.843350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.843350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.843350 (E_RNA) where: Base-Base interactions energy: -119.051 where: short stacking energy: -74.952 Base-Backbone interact. energy: 0.858 local terms energy: -144.650241 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -25.565 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -208.187803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.187803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.187803 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.818 local terms energy: -138.241662 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -17.586 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -192.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.834672 (E_RNA) where: Base-Base interactions energy: -70.158 where: short stacking energy: -63.697 Base-Backbone interact. energy: 0.529 local terms energy: -123.206455 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: 7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -804.920223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.920223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.920223 (E_RNA) where: Base-Base interactions energy: -535.648 where: short stacking energy: -240.666 Base-Backbone interact. energy: -0.862 local terms energy: -268.410677 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -80.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -757.140848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.140848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.140848 (E_RNA) where: Base-Base interactions energy: -514.436 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.226 local terms energy: -242.478408 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -734.953664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.953664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.953664 (E_RNA) where: Base-Base interactions energy: -504.102 where: short stacking energy: -217.523 Base-Backbone interact. energy: 0.349 local terms energy: -231.201160 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -73.275 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -684.982183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.982183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.982183 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -209.329 Base-Backbone interact. energy: -1.697 local terms energy: -232.956385 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -601.394365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394365 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -176.126 Base-Backbone interact. energy: -2.343 local terms energy: -212.952220 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -515.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728948 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -139.113 Base-Backbone interact. energy: -1.759 local terms energy: -188.368824 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -404.155181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.155181 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -125.219 Base-Backbone interact. energy: -1.511 local terms energy: -174.374321 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -258.155405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.155405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155405 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.152 local terms energy: -149.924680 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -204.763525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.763525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763525 (E_RNA) where: Base-Base interactions energy: -72.905 where: short stacking energy: -64.006 Base-Backbone interact. energy: 0.560 local terms energy: -132.418404 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -20.829 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -186.644120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.644120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.644120 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -37.438 Base-Backbone interact. energy: 0.613 local terms energy: -143.729088 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -808.134811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.134811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.134811 (E_RNA) where: Base-Base interactions energy: -554.335 where: short stacking energy: -231.270 Base-Backbone interact. energy: -0.640 local terms energy: -253.159363 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -756.753961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.753961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.753961 (E_RNA) where: Base-Base interactions energy: -517.776 where: short stacking energy: -225.245 Base-Backbone interact. energy: -0.068 local terms energy: -238.909658 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -67.800 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -739.144323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.144323 (E_RNA) where: Base-Base interactions energy: -511.310 where: short stacking energy: -221.712 Base-Backbone interact. energy: -0.585 local terms energy: -227.249161 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -67.843 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -702.489009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.489009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.489009 (E_RNA) where: Base-Base interactions energy: -460.290 where: short stacking energy: -209.163 Base-Backbone interact. energy: -0.203 local terms energy: -241.995153 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -72.644 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -616.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.454066 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.561 local terms energy: -226.059855 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -492.469360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469360 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.138 local terms energy: -191.680538 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -395.275587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275587 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.455 local terms energy: -169.629781 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -25.971 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -230.993671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993671 (E_RNA) where: Base-Base interactions energy: -83.831 where: short stacking energy: -81.682 Base-Backbone interact. energy: -1.213 local terms energy: -145.949310 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -207.177845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.177845 (E_RNA) where: Base-Base interactions energy: -71.806 where: short stacking energy: -53.326 Base-Backbone interact. energy: 8.260 local terms energy: -143.632653 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -192.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.336724 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.972 local terms energy: -126.840073 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -16.688 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -805.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.537253 (E_RNA) where: Base-Base interactions energy: -551.711 where: short stacking energy: -240.008 Base-Backbone interact. energy: -1.343 local terms energy: -252.483759 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -83.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -762.354508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.354508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.354508 (E_RNA) where: Base-Base interactions energy: -521.006 where: short stacking energy: -218.169 Base-Backbone interact. energy: 3.343 local terms energy: -244.691800 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -747.946621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.946621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.946621 (E_RNA) where: Base-Base interactions energy: -516.045 where: short stacking energy: -224.348 Base-Backbone interact. energy: -1.237 local terms energy: -230.665347 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -662.753685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.753685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.753685 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -196.033 Base-Backbone interact. energy: -2.001 local terms energy: -216.332321 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -597.181305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181305 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -181.322 Base-Backbone interact. energy: -1.045 local terms energy: -213.484263 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -384.699016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699016 (E_RNA) where: Base-Base interactions energy: -216.740 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.364 local terms energy: -167.595518 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -388.647722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647722 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.523 local terms energy: -164.405081 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -250.879349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.879349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.879349 (E_RNA) where: Base-Base interactions energy: -114.760 where: short stacking energy: -75.349 Base-Backbone interact. energy: 0.624 local terms energy: -136.743227 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -201.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.799836 (E_RNA) where: Base-Base interactions energy: -66.392 where: short stacking energy: -51.774 Base-Backbone interact. energy: 0.587 local terms energy: -135.995029 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -199.869027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.869027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.869027 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -66.331 Base-Backbone interact. energy: -1.384 local terms energy: -123.897454 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: 8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -814.103132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.103132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.103132 (E_RNA) where: Base-Base interactions energy: -554.304 where: short stacking energy: -222.172 Base-Backbone interact. energy: -0.971 local terms energy: -258.828361 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -74.685 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -766.149889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.149889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.149889 (E_RNA) where: Base-Base interactions energy: -528.488 where: short stacking energy: -225.242 Base-Backbone interact. energy: 2.948 local terms energy: -240.610155 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -69.120 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -743.918194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.918194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.918194 (E_RNA) where: Base-Base interactions energy: -494.898 where: short stacking energy: -217.131 Base-Backbone interact. energy: -2.696 local terms energy: -246.323471 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -71.625 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -676.443396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.443396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.443396 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -191.232 Base-Backbone interact. energy: -1.427 local terms energy: -221.109020 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -551.341608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341608 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -171.135 Base-Backbone interact. energy: 1.115 local terms energy: -197.355817 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -410.518036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.518036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518036 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.618 local terms energy: -180.355034 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -367.859861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.859861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859861 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -114.137 Base-Backbone interact. energy: 0.392 local terms energy: -161.282292 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -233.884045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.884045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.884045 (E_RNA) where: Base-Base interactions energy: -107.127 where: short stacking energy: -75.334 Base-Backbone interact. energy: -1.574 local terms energy: -125.183716 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -204.107721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107721 (E_RNA) where: Base-Base interactions energy: -83.351 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.445 local terms energy: -120.311591 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -188.026112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.026112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.026112 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -62.494 Base-Backbone interact. energy: 0.729 local terms energy: -115.948353 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -806.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.956064 (E_RNA) where: Base-Base interactions energy: -537.687 where: short stacking energy: -228.688 Base-Backbone interact. energy: -1.090 local terms energy: -268.178543 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -787.130439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.130439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.130439 (E_RNA) where: Base-Base interactions energy: -525.184 where: short stacking energy: -229.213 Base-Backbone interact. energy: -0.988 local terms energy: -260.958099 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -78.282 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -748.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.385627 (E_RNA) where: Base-Base interactions energy: -497.005 where: short stacking energy: -213.668 Base-Backbone interact. energy: -1.180 local terms energy: -250.201008 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -687.287329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.287329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.287329 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -201.496 Base-Backbone interact. energy: 0.504 local terms energy: -235.908159 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -63.261 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -596.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534590 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.019 local terms energy: -202.517410 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -396.084400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084400 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.816 local terms energy: -174.298342 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -20.497 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -399.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.189361 (E_RNA) where: Base-Base interactions energy: -223.378 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.309 local terms energy: -175.501993 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -217.394748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.394748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.394748 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -65.142 Base-Backbone interact. energy: 1.024 local terms energy: -149.969976 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -231.075850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.075850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.075850 (E_RNA) where: Base-Base interactions energy: -101.130 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.366 local terms energy: -129.579820 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.167 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -189.524260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.524260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.524260 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.681 local terms energy: -134.603237 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: 4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -798.552288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.552288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.552288 (E_RNA) where: Base-Base interactions energy: -536.965 where: short stacking energy: -222.788 Base-Backbone interact. energy: -1.008 local terms energy: -260.579448 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -797.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.961090 (E_RNA) where: Base-Base interactions energy: -545.675 where: short stacking energy: -232.379 Base-Backbone interact. energy: -1.891 local terms energy: -250.395769 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -741.054126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.054126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.054126 (E_RNA) where: Base-Base interactions energy: -512.788 where: short stacking energy: -211.951 Base-Backbone interact. energy: 0.269 local terms energy: -228.535373 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -716.716008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.716008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.716008 (E_RNA) where: Base-Base interactions energy: -474.762 where: short stacking energy: -196.748 Base-Backbone interact. energy: -1.316 local terms energy: -240.637793 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -608.989003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989003 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -181.652 Base-Backbone interact. energy: -1.236 local terms energy: -205.162336 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -404.306974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.306974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.306974 (E_RNA) where: Base-Base interactions energy: -244.936 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.358 local terms energy: -158.013028 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -385.477678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.477678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.477678 (E_RNA) where: Base-Base interactions energy: -217.680 where: short stacking energy: -113.532 Base-Backbone interact. energy: -2.806 local terms energy: -164.991364 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -249.913785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.913785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.913785 (E_RNA) where: Base-Base interactions energy: -102.828 where: short stacking energy: -97.805 Base-Backbone interact. energy: 0.507 local terms energy: -147.592445 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -189.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.685286 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -58.428 Base-Backbone interact. energy: 1.265 local terms energy: -125.749139 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -199.590842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.590842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.590842 (E_RNA) where: Base-Base interactions energy: -81.935 where: short stacking energy: -72.008 Base-Backbone interact. energy: -1.403 local terms energy: -116.252570 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.814 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -780.621382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.621382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.621382 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -233.418 Base-Backbone interact. energy: -0.257 local terms energy: -240.026260 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -782.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.527883 (E_RNA) where: Base-Base interactions energy: -524.207 where: short stacking energy: -231.394 Base-Backbone interact. energy: -0.741 local terms energy: -257.579872 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -735.213800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.213800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.213800 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -210.414 Base-Backbone interact. energy: 0.181 local terms energy: -231.499073 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -67.401 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -695.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.054830 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -212.392 Base-Backbone interact. energy: -0.118 local terms energy: -220.842346 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -66.727 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -623.249303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.249303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.249303 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.473 local terms energy: -231.421589 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -435.386505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.386505 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -122.944 Base-Backbone interact. energy: 1.037 local terms energy: -177.193288 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -423.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.693979 (E_RNA) where: Base-Base interactions energy: -261.394 where: short stacking energy: -117.246 Base-Backbone interact. energy: 2.301 local terms energy: -164.600983 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -219.826038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.826038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.826038 (E_RNA) where: Base-Base interactions energy: -80.897 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.468 local terms energy: -138.461069 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -207.345976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345976 (E_RNA) where: Base-Base interactions energy: -75.934 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.550 local terms energy: -130.862251 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -201.738288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.738288 (E_RNA) where: Base-Base interactions energy: -73.994 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.444 local terms energy: -127.300807 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -798.441269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.441269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.441269 (E_RNA) where: Base-Base interactions energy: -538.213 where: short stacking energy: -238.512 Base-Backbone interact. energy: -0.618 local terms energy: -259.609610 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -81.801 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -764.677096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.677096 (E_RNA) where: Base-Base interactions energy: -516.760 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.017 local terms energy: -247.900210 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -78.059 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -749.355636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.355636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.355636 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -216.478 Base-Backbone interact. energy: 0.065 local terms energy: -239.045623 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -669.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.323517 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -200.857 Base-Backbone interact. energy: 0.491 local terms energy: -224.008687 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -600.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.299707 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -194.866 Base-Backbone interact. energy: -0.391 local terms energy: -200.089858 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -54.956 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -453.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702411 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.404 local terms energy: -172.671115 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -452.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.182839 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.102 local terms energy: -196.819967 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -33.907 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -241.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599895 (E_RNA) where: Base-Base interactions energy: -97.221 where: short stacking energy: -77.409 Base-Backbone interact. energy: 4.925 local terms energy: -149.304295 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -207.894622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.894622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.894622 (E_RNA) where: Base-Base interactions energy: -67.427 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.827 local terms energy: -139.640764 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -203.084988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.084988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.084988 (E_RNA) where: Base-Base interactions energy: -73.227 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.275 local terms energy: -129.582237 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -803.364175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.364175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.364175 (E_RNA) where: Base-Base interactions energy: -546.536 where: short stacking energy: -235.612 Base-Backbone interact. energy: -0.515 local terms energy: -256.313146 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -770.564401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.564401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.564401 (E_RNA) where: Base-Base interactions energy: -528.521 where: short stacking energy: -215.208 Base-Backbone interact. energy: -0.725 local terms energy: -241.319311 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -728.344549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.344549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.344549 (E_RNA) where: Base-Base interactions energy: -488.609 where: short stacking energy: -212.681 Base-Backbone interact. energy: -0.147 local terms energy: -239.588657 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -70.403 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -674.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.953674 (E_RNA) where: Base-Base interactions energy: -446.862 where: short stacking energy: -210.324 Base-Backbone interact. energy: -1.285 local terms energy: -226.806438 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -633.499655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.499655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.499655 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -187.162 Base-Backbone interact. energy: 0.048 local terms energy: -228.062935 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -64.242 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -481.492684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.492684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.492684 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.594 local terms energy: -190.436815 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -32.193 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -430.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216832 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.190 local terms energy: -166.930420 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -205.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.609877 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.338 local terms energy: -134.784079 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -18.535 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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -199.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497205 (E_RNA) where: Base-Base interactions energy: -63.078 where: short stacking energy: -49.041 Base-Backbone interact. energy: -2.593 local terms energy: -133.826612 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: 7.612 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -177.024880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.024880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.024880 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -50.389 Base-Backbone interact. energy: -1.433 local terms energy: -118.575935 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -805.221343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.221343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.221343 (E_RNA) where: Base-Base interactions energy: -545.525 where: short stacking energy: -239.626 Base-Backbone interact. energy: -0.805 local terms energy: -258.891525 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -81.997 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -779.250761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.250761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.250761 (E_RNA) where: Base-Base interactions energy: -534.769 where: short stacking energy: -234.337 Base-Backbone interact. energy: -0.085 local terms energy: -244.397035 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -691.892387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892387 (E_RNA) where: Base-Base interactions energy: -460.760 where: short stacking energy: -203.948 Base-Backbone interact. energy: -1.069 local terms energy: -230.063487 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -66.664 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -712.556148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.556148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.556148 (E_RNA) where: Base-Base interactions energy: -471.054 where: short stacking energy: -207.780 Base-Backbone interact. energy: -0.468 local terms energy: -241.033916 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -64.514 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -654.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.797713 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -196.180 Base-Backbone interact. energy: -0.783 local terms energy: -239.940588 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -457.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.985044 (E_RNA) where: Base-Base interactions energy: -268.687 where: short stacking energy: -129.136 Base-Backbone interact. energy: -1.627 local terms energy: -187.671758 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -30.485 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -413.933153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.933153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.933153 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -120.462 Base-Backbone interact. energy: -1.486 local terms energy: -163.325665 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -232.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052402 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.654 local terms energy: -152.687178 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -13.551 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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -211.398262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.398262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.398262 (E_RNA) where: Base-Base interactions energy: -73.427 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.383 local terms energy: -137.588257 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -199.478191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.478191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.478191 (E_RNA) where: Base-Base interactions energy: -78.676 where: short stacking energy: -50.268 Base-Backbone interact. energy: -2.230 local terms energy: -118.572006 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: 12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -812.714543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.714543 (E_RNA) where: Base-Base interactions energy: -541.075 where: short stacking energy: -239.215 Base-Backbone interact. energy: -0.983 local terms energy: -270.656940 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -85.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -764.088523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.088523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.088523 (E_RNA) where: Base-Base interactions energy: -519.118 where: short stacking energy: -219.199 Base-Backbone interact. energy: -1.179 local terms energy: -243.791070 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -74.475 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -697.527562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.527562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.527562 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -228.898 Base-Backbone interact. energy: -0.315 local terms energy: -214.166680 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -70.502 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -720.040334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.040334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.040334 (E_RNA) where: Base-Base interactions energy: -476.824 where: short stacking energy: -208.444 Base-Backbone interact. energy: -0.276 local terms energy: -242.939897 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -64.692 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -617.992292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.992292 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -196.316 Base-Backbone interact. energy: -1.925 local terms energy: -214.335179 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -465.624607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.624607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624607 (E_RNA) where: Base-Base interactions energy: -279.055 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.039 local terms energy: -186.530910 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -400.921540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.921540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.921540 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.469 local terms energy: -174.285586 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -223.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369074 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -72.913 Base-Backbone interact. energy: 1.325 local terms energy: -137.041517 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.320 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -208.290457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.290457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.290457 (E_RNA) where: Base-Base interactions energy: -82.137 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.684 local terms energy: -125.469576 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.395 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -213.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625150 (E_RNA) where: Base-Base interactions energy: -84.509 where: short stacking energy: -60.361 Base-Backbone interact. energy: -1.027 local terms energy: -128.089562 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -27.018 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -815.976663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.976663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.976663 (E_RNA) where: Base-Base interactions energy: -543.500 where: short stacking energy: -236.953 Base-Backbone interact. energy: -2.396 local terms energy: -270.081367 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -79.279 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -775.653776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.653776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.653776 (E_RNA) where: Base-Base interactions energy: -526.766 where: short stacking energy: -210.348 Base-Backbone interact. energy: -0.920 local terms energy: -247.967622 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -732.274542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.274542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.274542 (E_RNA) where: Base-Base interactions energy: -503.369 where: short stacking energy: -215.264 Base-Backbone interact. energy: 0.466 local terms energy: -229.371535 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -75.002 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -671.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.023624 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -201.167 Base-Backbone interact. energy: -1.638 local terms energy: -223.378438 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -652.949932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.949932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.949932 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -199.343 Base-Backbone interact. energy: 0.844 local terms energy: -236.337686 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -466.365142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.365142 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -135.145 Base-Backbone interact. energy: -0.514 local terms energy: -167.805146 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -24.217 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -401.402752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.402752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.402752 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -108.753 Base-Backbone interact. energy: 0.604 local terms energy: -173.307171 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -237.174452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.174452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.174452 (E_RNA) where: Base-Base interactions energy: -83.118 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.617 local terms energy: -153.439836 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -8.781 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -219.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.239366 (E_RNA) where: Base-Base interactions energy: -81.588 where: short stacking energy: -55.138 Base-Backbone interact. energy: 2.741 local terms energy: -140.393007 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -186.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640603 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -60.911 Base-Backbone interact. energy: -2.598 local terms energy: -103.529769 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 10.852 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -811.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.959935 (E_RNA) where: Base-Base interactions energy: -551.097 where: short stacking energy: -240.660 Base-Backbone interact. energy: 0.421 local terms energy: -261.284006 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -84.821 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -758.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.085825 (E_RNA) where: Base-Base interactions energy: -516.339 where: short stacking energy: -200.714 Base-Backbone interact. energy: -1.219 local terms energy: -240.527669 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -727.227425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.227425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.227425 (E_RNA) where: Base-Base interactions energy: -493.065 where: short stacking energy: -227.971 Base-Backbone interact. energy: -1.430 local terms energy: -232.732143 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -652.546467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.546467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.546467 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -189.376 Base-Backbone interact. energy: -2.399 local terms energy: -235.858722 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -628.483220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.483220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.483220 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -184.635 Base-Backbone interact. energy: -0.737 local terms energy: -222.717772 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -63.485 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -451.157626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.157626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.157626 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -128.555 Base-Backbone interact. energy: 0.209 local terms energy: -168.621173 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -25.534 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -390.184373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.184373 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -108.462 Base-Backbone interact. energy: -1.280 local terms energy: -182.060678 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -215.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.958623 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -57.650 Base-Backbone interact. energy: -0.564 local terms energy: -123.675374 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: 0.509 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -205.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.893618 (E_RNA) where: Base-Base interactions energy: -77.110 where: short stacking energy: -69.376 Base-Backbone interact. energy: -1.031 local terms energy: -127.753054 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -187.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.635851 (E_RNA) where: Base-Base interactions energy: -67.402 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.232 local terms energy: -120.001522 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -17.802 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -773.262215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.262215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.262215 (E_RNA) where: Base-Base interactions energy: -514.808 where: short stacking energy: -209.258 Base-Backbone interact. energy: -0.813 local terms energy: -257.641085 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -71.939 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -806.158796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.158796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.158796 (E_RNA) where: Base-Base interactions energy: -539.088 where: short stacking energy: -242.047 Base-Backbone interact. energy: -0.281 local terms energy: -266.790401 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -81.117 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -719.573555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.573555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.573555 (E_RNA) where: Base-Base interactions energy: -485.963 where: short stacking energy: -225.531 Base-Backbone interact. energy: -0.692 local terms energy: -232.918114 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -672.657121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.657121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.657121 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -215.032 Base-Backbone interact. energy: -1.131 local terms energy: -227.498690 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -615.000596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.000596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.000596 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -184.368 Base-Backbone interact. energy: -1.549 local terms energy: -223.810669 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -480.287299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287299 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -137.826 Base-Backbone interact. energy: -1.110 local terms energy: -197.651306 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -401.890278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.890278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.890278 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.471 local terms energy: -174.903587 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -227.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.642056 (E_RNA) where: Base-Base interactions energy: -88.685 where: short stacking energy: -66.756 Base-Backbone interact. energy: -0.767 local terms energy: -138.189440 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -207.874315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.874315 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -60.288 Base-Backbone interact. energy: 0.042 local terms energy: -142.154439 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -17.937 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -182.340024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340024 (E_RNA) where: Base-Base interactions energy: -71.165 where: short stacking energy: -51.867 Base-Backbone interact. energy: 1.251 local terms energy: -112.426184 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.272 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -771.091615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.091615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.091615 (E_RNA) where: Base-Base interactions energy: -535.851 where: short stacking energy: -216.881 Base-Backbone interact. energy: -0.818 local terms energy: -234.423037 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -63.410 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -804.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.204462 (E_RNA) where: Base-Base interactions energy: -534.684 where: short stacking energy: -236.574 Base-Backbone interact. energy: -1.278 local terms energy: -268.242216 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -81.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -710.901739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.901739 (E_RNA) where: Base-Base interactions energy: -471.274 where: short stacking energy: -208.221 Base-Backbone interact. energy: -1.848 local terms energy: -237.779603 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -644.504723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.504723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.504723 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -203.605 Base-Backbone interact. energy: -0.266 local terms energy: -201.849657 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -58.171 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -593.742337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742337 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -177.362 Base-Backbone interact. energy: 3.720 local terms energy: -213.031191 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -53.277 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -494.714017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714017 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.962 local terms energy: -173.930395 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -398.872723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872723 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.730 local terms energy: -157.209505 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -227.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.353476 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.334 local terms energy: -143.784517 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -9.400 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -200.863888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.863888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.863888 (E_RNA) where: Base-Base interactions energy: -63.218 where: short stacking energy: -51.236 Base-Backbone interact. energy: -1.126 local terms energy: -136.519511 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: 2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -180.193139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.193139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.193139 (E_RNA) where: Base-Base interactions energy: -53.609 where: short stacking energy: -52.070 Base-Backbone interact. energy: 0.769 local terms energy: -127.353245 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: 6.197 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -811.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.426597 (E_RNA) where: Base-Base interactions energy: -539.619 where: short stacking energy: -240.557 Base-Backbone interact. energy: -0.690 local terms energy: -271.117527 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -747.598325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.598325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.598325 (E_RNA) where: Base-Base interactions energy: -510.404 where: short stacking energy: -217.526 Base-Backbone interact. energy: -0.445 local terms energy: -236.749464 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -720.801931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.801931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.801931 (E_RNA) where: Base-Base interactions energy: -485.765 where: short stacking energy: -228.781 Base-Backbone interact. energy: -0.421 local terms energy: -234.616006 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -67.959 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -625.991229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.991229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.991229 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -186.532 Base-Backbone interact. energy: -0.255 local terms energy: -210.477454 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -56.650 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -599.702939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702939 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -168.047 Base-Backbone interact. energy: 0.155 local terms energy: -217.903836 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -511.437438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437438 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -144.278 Base-Backbone interact. energy: -1.187 local terms energy: -185.786177 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -391.994939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.994939 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -111.616 Base-Backbone interact. energy: -1.095 local terms energy: -184.059452 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -23.983 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -223.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.266155 (E_RNA) where: Base-Base interactions energy: -94.463 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.807 local terms energy: -127.996194 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -20.541 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -215.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881639 (E_RNA) where: Base-Base interactions energy: -91.145 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.469 local terms energy: -124.267031 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -203.537127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.537127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.537127 (E_RNA) where: Base-Base interactions energy: -74.354 where: short stacking energy: -69.783 Base-Backbone interact. energy: -0.776 local terms energy: -128.407290 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -815.760231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.760231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.760231 (E_RNA) where: Base-Base interactions energy: -548.364 where: short stacking energy: -236.344 Base-Backbone interact. energy: -1.423 local terms energy: -265.973031 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -79.270 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -763.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.783413 (E_RNA) where: Base-Base interactions energy: -524.477 where: short stacking energy: -219.647 Base-Backbone interact. energy: -1.600 local terms energy: -237.705744 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -732.107954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.107954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.107954 (E_RNA) where: Base-Base interactions energy: -509.138 where: short stacking energy: -202.999 Base-Backbone interact. energy: 0.288 local terms energy: -223.258273 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -621.714412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.714412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714412 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -193.633 Base-Backbone interact. energy: -0.849 local terms energy: -221.917332 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -598.020967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020967 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.385 local terms energy: -206.890804 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -499.507484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507484 (E_RNA) where: Base-Base interactions energy: -301.949 where: short stacking energy: -141.474 Base-Backbone interact. energy: 0.041 local terms energy: -197.599339 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -384.661466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.661466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.661466 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.408 local terms energy: -185.517707 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -226.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.441589 (E_RNA) where: Base-Base interactions energy: -86.026 where: short stacking energy: -70.999 Base-Backbone interact. energy: -1.555 local terms energy: -138.860172 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -207.098475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.098475 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.424 local terms energy: -131.376589 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -198.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.883907 (E_RNA) where: Base-Base interactions energy: -73.087 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.034 local terms energy: -125.762519 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -16.722 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -804.747434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.747434 (E_RNA) where: Base-Base interactions energy: -546.585 where: short stacking energy: -233.376 Base-Backbone interact. energy: 1.439 local terms energy: -259.601107 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -727.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.699718 (E_RNA) where: Base-Base interactions energy: -490.437 where: short stacking energy: -215.917 Base-Backbone interact. energy: -0.674 local terms energy: -236.588407 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -721.583597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.583597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.583597 (E_RNA) where: Base-Base interactions energy: -506.109 where: short stacking energy: -216.396 Base-Backbone interact. energy: -1.033 local terms energy: -214.441346 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -638.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.055456 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -187.589 Base-Backbone interact. energy: -0.409 local terms energy: -218.707511 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -56.371 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: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -664.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.847486 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.519 local terms energy: -232.441342 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -476.472743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.472743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472743 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.902 local terms energy: -171.414835 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -387.029095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029095 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.450 local terms energy: -170.144381 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -220.283683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.283683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.283683 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -59.416 Base-Backbone interact. energy: -1.708 local terms energy: -146.057143 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -205.532518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.532518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.532518 (E_RNA) where: Base-Base interactions energy: -87.138 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.430 local terms energy: -117.964422 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -26.273 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -194.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.339962 (E_RNA) where: Base-Base interactions energy: -77.678 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.745 local terms energy: -115.917177 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: 9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -797.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.558300 (E_RNA) where: Base-Base interactions energy: -539.551 where: short stacking energy: -221.759 Base-Backbone interact. energy: -1.564 local terms energy: -256.443432 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -70.242 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -745.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.710348 (E_RNA) where: Base-Base interactions energy: -509.994 where: short stacking energy: -220.339 Base-Backbone interact. energy: -1.502 local terms energy: -234.215084 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -711.392903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.392903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.392903 (E_RNA) where: Base-Base interactions energy: -478.157 where: short stacking energy: -223.568 Base-Backbone interact. energy: -0.392 local terms energy: -232.843926 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -641.601394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.601394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.601394 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -198.065 Base-Backbone interact. energy: -0.285 local terms energy: -207.331155 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -58.501 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -652.246458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.246458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.246458 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.077 local terms energy: -225.183212 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -52.768 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -463.048683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.048683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.048683 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.575 local terms energy: -181.039265 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -32.402 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -377.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767765 (E_RNA) where: Base-Base interactions energy: -202.020 where: short stacking energy: -110.353 Base-Backbone interact. energy: 1.041 local terms energy: -176.789300 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -25.216 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -215.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.607490 (E_RNA) where: Base-Base interactions energy: -84.166 where: short stacking energy: -45.352 Base-Backbone interact. energy: -1.966 local terms energy: -129.474997 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.160 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -204.800611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.800611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.800611 (E_RNA) where: Base-Base interactions energy: -96.256 where: short stacking energy: -69.447 Base-Backbone interact. energy: -1.317 local terms energy: -107.227568 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -22.560 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -210.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606609 (E_RNA) where: Base-Base interactions energy: -74.428 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.584 local terms energy: -135.595241 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -799.024909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.024909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.024909 (E_RNA) where: Base-Base interactions energy: -548.014 where: short stacking energy: -234.093 Base-Backbone interact. energy: -1.450 local terms energy: -249.561720 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -76.384 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -740.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.434449 (E_RNA) where: Base-Base interactions energy: -501.332 where: short stacking energy: -223.662 Base-Backbone interact. energy: -0.756 local terms energy: -238.346564 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -70.992 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -702.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.590572 (E_RNA) where: Base-Base interactions energy: -453.295 where: short stacking energy: -206.142 Base-Backbone interact. energy: 0.306 local terms energy: -249.601854 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -68.044 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -689.369406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.369406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.369406 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -191.690 Base-Backbone interact. energy: -1.089 local terms energy: -228.847284 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -65.231 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -633.941547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.941547 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -188.515 Base-Backbone interact. energy: -0.315 local terms energy: -211.434682 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -524.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882282 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.526 local terms energy: -189.950232 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -390.745205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.745205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.745205 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -105.023 Base-Backbone interact. energy: -1.154 local terms energy: -169.011369 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.757 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -223.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334835 (E_RNA) where: Base-Base interactions energy: -83.084 where: short stacking energy: -58.926 Base-Backbone interact. energy: 1.610 local terms energy: -141.860423 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -212.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.097155 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -55.430 Base-Backbone interact. energy: 0.297 local terms energy: -138.824882 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.660 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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -179.765372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.765372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.765372 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.622 local terms energy: -124.779118 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: 6.465 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -801.813999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.813999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.813999 (E_RNA) where: Base-Base interactions energy: -533.430 where: short stacking energy: -222.156 Base-Backbone interact. energy: -0.298 local terms energy: -268.085917 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -78.910 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -720.368057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.368057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.368057 (E_RNA) where: Base-Base interactions energy: -466.082 where: short stacking energy: -221.782 Base-Backbone interact. energy: -0.974 local terms energy: -253.312869 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -717.312428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.312428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.312428 (E_RNA) where: Base-Base interactions energy: -478.804 where: short stacking energy: -212.443 Base-Backbone interact. energy: -0.261 local terms energy: -238.247466 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -71.477 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -671.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.091126 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -205.116 Base-Backbone interact. energy: -0.162 local terms energy: -229.173555 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -620.823427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.823427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823427 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -179.153 Base-Backbone interact. energy: -0.457 local terms energy: -211.783287 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -50.337 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -530.519895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519895 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -154.516 Base-Backbone interact. energy: -1.838 local terms energy: -187.868061 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -42.595 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -395.368836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.368836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.368836 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.887 local terms energy: -174.893652 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -215.610056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.610056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.610056 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -69.560 Base-Backbone interact. energy: -1.570 local terms energy: -144.140747 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -32.158 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -208.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.313578 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.298 local terms energy: -142.776215 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -20.652 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -195.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.423242 (E_RNA) where: Base-Base interactions energy: -85.717 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.297 local terms energy: -109.409157 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 13.290 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -810.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.441944 (E_RNA) where: Base-Base interactions energy: -547.371 where: short stacking energy: -220.566 Base-Backbone interact. energy: -1.705 local terms energy: -261.366117 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -737.547393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.547393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.547393 (E_RNA) where: Base-Base interactions energy: -478.096 where: short stacking energy: -231.772 Base-Backbone interact. energy: -0.380 local terms energy: -259.071789 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -707.574031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.574031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.574031 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -205.499 Base-Backbone interact. energy: -0.123 local terms energy: -237.559446 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -680.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.098633 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -199.141 Base-Backbone interact. energy: -0.167 local terms energy: -249.648710 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -595.193269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193269 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -182.830 Base-Backbone interact. energy: -0.084 local terms energy: -219.524410 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -526.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.762636 (E_RNA) where: Base-Base interactions energy: -346.358 where: short stacking energy: -143.607 Base-Backbone interact. energy: -1.356 local terms energy: -179.048606 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -38.373 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -398.365650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.365650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.365650 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.794 local terms energy: -173.999516 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -231.753719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753719 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -82.457 Base-Backbone interact. energy: 4.154 local terms energy: -135.096504 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 2.400 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: 464 Temperature: 1.300000 Total energy: -213.406897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.406897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.406897 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -58.344 Base-Backbone interact. energy: -2.312 local terms energy: -133.740590 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: 9.954 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -203.915459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.915459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.915459 (E_RNA) where: Base-Base interactions energy: -63.554 where: short stacking energy: -52.793 Base-Backbone interact. energy: -1.712 local terms energy: -138.649717 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.343 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -802.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.464457 (E_RNA) where: Base-Base interactions energy: -542.388 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.270 local terms energy: -259.806394 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -736.373077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.373077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.373077 (E_RNA) where: Base-Base interactions energy: -497.535 where: short stacking energy: -217.563 Base-Backbone interact. energy: -1.104 local terms energy: -237.734228 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -713.694291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.694291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.694291 (E_RNA) where: Base-Base interactions energy: -462.048 where: short stacking energy: -214.442 Base-Backbone interact. energy: -0.743 local terms energy: -250.902707 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -74.813 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -673.744827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.744827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.744827 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.665 local terms energy: -233.813856 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -556.291671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291671 (E_RNA) where: Base-Base interactions energy: -357.910 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.721 local terms energy: -197.660421 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -512.046868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046868 (E_RNA) where: Base-Base interactions energy: -317.431 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.521 local terms energy: -194.094359 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.607 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -398.423762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.423762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.423762 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -133.869 Base-Backbone interact. energy: 1.281 local terms energy: -170.004832 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -224.634311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.634311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.634311 (E_RNA) where: Base-Base interactions energy: -82.235 where: short stacking energy: -54.631 Base-Backbone interact. energy: 0.255 local terms energy: -142.653597 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.086 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -188.888663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.888663 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -35.726 Base-Backbone interact. energy: -1.047 local terms energy: -131.719536 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: 6.649 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: 465 Temperature: 1.350000 Total energy: -190.052828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.052828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.052828 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -47.301 Base-Backbone interact. energy: 2.373 local terms energy: -121.773534 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: 10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -814.477537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.477537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.477537 (E_RNA) where: Base-Base interactions energy: -557.226 where: short stacking energy: -232.199 Base-Backbone interact. energy: -1.070 local terms energy: -256.181523 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -743.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.860600 (E_RNA) where: Base-Base interactions energy: -498.743 where: short stacking energy: -228.286 Base-Backbone interact. energy: -0.655 local terms energy: -244.463137 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -700.542517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.542517 (E_RNA) where: Base-Base interactions energy: -463.939 where: short stacking energy: -218.073 Base-Backbone interact. energy: 1.524 local terms energy: -238.127410 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -684.850349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.850349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.850349 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -215.718 Base-Backbone interact. energy: -0.430 local terms energy: -232.419018 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -595.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906969 (E_RNA) where: Base-Base interactions energy: -382.669 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.247 local terms energy: -212.991594 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -523.695611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.695611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695611 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.533 local terms energy: -181.906341 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -363.315726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.315726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315726 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.422 local terms energy: -159.894915 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -238.347198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.347198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.347198 (E_RNA) where: Base-Base interactions energy: -95.019 where: short stacking energy: -77.935 Base-Backbone interact. energy: -1.215 local terms energy: -142.113371 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -29.746 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -210.080825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.080825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080825 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -54.721 Base-Backbone interact. energy: 0.299 local terms energy: -140.056214 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.630 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -189.796112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.796112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.796112 (E_RNA) where: Base-Base interactions energy: -70.957 where: short stacking energy: -63.052 Base-Backbone interact. energy: 0.205 local terms energy: -119.043858 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -811.033406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.033406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.033406 (E_RNA) where: Base-Base interactions energy: -551.658 where: short stacking energy: -237.374 Base-Backbone interact. energy: -1.852 local terms energy: -257.523552 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -77.164 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -741.173634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.173634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.173634 (E_RNA) where: Base-Base interactions energy: -495.326 where: short stacking energy: -224.189 Base-Backbone interact. energy: -1.214 local terms energy: -244.633865 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -710.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.054797 (E_RNA) where: Base-Base interactions energy: -464.260 where: short stacking energy: -223.246 Base-Backbone interact. energy: -0.041 local terms energy: -245.754696 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -673.982473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982473 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -209.188 Base-Backbone interact. energy: 0.375 local terms energy: -219.720930 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -65.440 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: 467 Temperature: 1.100000 Total energy: -617.905206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.905206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905206 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -191.415 Base-Backbone interact. energy: -0.325 local terms energy: -209.840081 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -543.628678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.628678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.628678 (E_RNA) where: Base-Base interactions energy: -348.071 where: short stacking energy: -165.490 Base-Backbone interact. energy: -1.797 local terms energy: -193.760705 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -391.988376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.988376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.988376 (E_RNA) where: Base-Base interactions energy: -217.491 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.402 local terms energy: -174.095988 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -249.576939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.576939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.576939 (E_RNA) where: Base-Base interactions energy: -105.228 where: short stacking energy: -87.546 Base-Backbone interact. energy: 1.363 local terms energy: -145.711545 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -210.198673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.198673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198673 (E_RNA) where: Base-Base interactions energy: -80.173 where: short stacking energy: -62.805 Base-Backbone interact. energy: 2.594 local terms energy: -132.619901 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -213.431172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.431172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.431172 (E_RNA) where: Base-Base interactions energy: -105.659 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.704 local terms energy: -107.068728 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: 6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -814.128891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.128891 (E_RNA) where: Base-Base interactions energy: -554.975 where: short stacking energy: -233.089 Base-Backbone interact. energy: -0.414 local terms energy: -258.740186 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -750.358722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.358722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.358722 (E_RNA) where: Base-Base interactions energy: -490.885 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.330 local terms energy: -259.143759 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -69.260 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -688.514893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.514893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.514893 (E_RNA) where: Base-Base interactions energy: -453.591 where: short stacking energy: -223.054 Base-Backbone interact. energy: -0.058 local terms energy: -234.865836 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -695.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.181988 (E_RNA) where: Base-Base interactions energy: -465.735 where: short stacking energy: -222.323 Base-Backbone interact. energy: -0.168 local terms energy: -229.279507 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -593.954358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954358 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.201 local terms energy: -201.082432 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -49.700 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -547.069501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069501 (E_RNA) where: Base-Base interactions energy: -345.219 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.121 local terms energy: -200.729271 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -356.592654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.592654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.592654 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.840 local terms energy: -154.135215 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -229.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028609 (E_RNA) where: Base-Base interactions energy: -93.230 where: short stacking energy: -76.811 Base-Backbone interact. energy: -0.089 local terms energy: -135.709242 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -217.963959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.963959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963959 (E_RNA) where: Base-Base interactions energy: -74.098 where: short stacking energy: -53.694 Base-Backbone interact. energy: 0.371 local terms energy: -144.237504 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -28.347 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -200.052574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.052574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.052574 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.530 local terms energy: -135.136828 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -16.963 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -799.978695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.978695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.978695 (E_RNA) where: Base-Base interactions energy: -541.939 where: short stacking energy: -227.705 Base-Backbone interact. energy: -1.564 local terms energy: -256.475638 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -769.317606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.317606 (E_RNA) where: Base-Base interactions energy: -515.195 where: short stacking energy: -231.932 Base-Backbone interact. energy: -2.523 local terms energy: -251.599725 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -677.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.301337 (E_RNA) where: Base-Base interactions energy: -455.678 where: short stacking energy: -208.631 Base-Backbone interact. energy: -0.175 local terms energy: -221.447899 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -58.961 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -686.562220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.562220 (E_RNA) where: Base-Base interactions energy: -471.873 where: short stacking energy: -222.332 Base-Backbone interact. energy: -0.108 local terms energy: -214.581830 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -604.809060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809060 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -178.187 Base-Backbone interact. energy: 0.506 local terms energy: -195.232180 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.659658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659658 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -151.129 Base-Backbone interact. energy: 0.249 local terms energy: -201.545687 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -387.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.759623 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.663 local terms energy: -186.029573 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -29.255 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -232.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.046711 (E_RNA) where: Base-Base interactions energy: -101.587 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.827 local terms energy: -129.633598 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.308 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -209.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715338 (E_RNA) where: Base-Base interactions energy: -60.876 where: short stacking energy: -51.927 Base-Backbone interact. energy: -2.306 local terms energy: -146.534063 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: 7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -192.126609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.126609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.126609 (E_RNA) where: Base-Base interactions energy: -71.356 where: short stacking energy: -40.181 Base-Backbone interact. energy: 3.910 local terms energy: -124.680312 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 7.851 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -765.123768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.123768 (E_RNA) where: Base-Base interactions energy: -512.042 where: short stacking energy: -227.787 Base-Backbone interact. energy: 0.239 local terms energy: -253.321130 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -805.349116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.349116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.349116 (E_RNA) where: Base-Base interactions energy: -545.577 where: short stacking energy: -237.925 Base-Backbone interact. energy: -1.496 local terms energy: -258.276168 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -700.109580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.109580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.109580 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -212.123 Base-Backbone interact. energy: -1.469 local terms energy: -243.735661 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -689.493239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.493239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.493239 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -206.942 Base-Backbone interact. energy: -0.954 local terms energy: -224.099820 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -617.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.241142 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -187.593 Base-Backbone interact. energy: -0.290 local terms energy: -222.513869 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -552.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935712 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.041 local terms energy: -179.667880 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -398.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.071155 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -119.426 Base-Backbone interact. energy: -1.703 local terms energy: -180.471909 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -241.916066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.916066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.916066 (E_RNA) where: Base-Base interactions energy: -93.227 where: short stacking energy: -78.746 Base-Backbone interact. energy: -0.604 local terms energy: -148.085783 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -196.772787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.772787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.772787 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -59.211 Base-Backbone interact. energy: 0.016 local terms energy: -129.982728 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -15.880 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -205.399385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.399385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.399385 (E_RNA) where: Base-Base interactions energy: -86.464 where: short stacking energy: -72.783 Base-Backbone interact. energy: -2.049 local terms energy: -116.886401 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: 7.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -752.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.309710 (E_RNA) where: Base-Base interactions energy: -511.227 where: short stacking energy: -211.420 Base-Backbone interact. energy: -1.721 local terms energy: -239.362203 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -788.866646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.866646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.866646 (E_RNA) where: Base-Base interactions energy: -522.068 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.112 local terms energy: -266.687139 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -712.630458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.630458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.630458 (E_RNA) where: Base-Base interactions energy: -472.033 where: short stacking energy: -219.617 Base-Backbone interact. energy: -0.340 local terms energy: -240.257132 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -668.634995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.634995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.634995 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -205.163 Base-Backbone interact. energy: -1.193 local terms energy: -224.700073 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -610.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461523 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -180.467 Base-Backbone interact. energy: -1.873 local terms energy: -212.827140 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -53.989 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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -565.487213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487213 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.573 local terms energy: -188.535303 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -414.123277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.123277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.123277 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.716 local terms energy: -165.532830 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -31.371 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -243.605991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.605991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.605991 (E_RNA) where: Base-Base interactions energy: -87.653 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.966 local terms energy: -154.987037 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -213.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.300744 (E_RNA) where: Base-Base interactions energy: -93.200 where: short stacking energy: -68.209 Base-Backbone interact. energy: 0.584 local terms energy: -120.685152 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: 7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -207.338778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.338778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.338778 (E_RNA) where: Base-Base interactions energy: -92.854 where: short stacking energy: -64.410 Base-Backbone interact. energy: 1.046 local terms energy: -115.531524 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: 5.459 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -806.017747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.017747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.017747 (E_RNA) where: Base-Base interactions energy: -559.829 where: short stacking energy: -230.696 Base-Backbone interact. energy: -1.891 local terms energy: -244.297662 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -731.427308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.427308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.427308 (E_RNA) where: Base-Base interactions energy: -493.669 where: short stacking energy: -225.475 Base-Backbone interact. energy: -0.101 local terms energy: -237.656954 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -72.357 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -699.989189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.989189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.989189 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -207.900 Base-Backbone interact. energy: -0.545 local terms energy: -247.093833 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -654.771004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.771004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.771004 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -203.153 Base-Backbone interact. energy: -0.411 local terms energy: -227.311002 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -627.005644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.005644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.005644 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.011 local terms energy: -204.420287 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -54.823 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -548.025899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025899 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.029 local terms energy: -191.228778 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -399.817268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.817268 (E_RNA) where: Base-Base interactions energy: -232.400 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.815 local terms energy: -166.601826 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -233.269050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.269050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.269050 (E_RNA) where: Base-Base interactions energy: -99.049 where: short stacking energy: -71.608 Base-Backbone interact. energy: -1.059 local terms energy: -133.161276 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -212.081600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.081600 (E_RNA) where: Base-Base interactions energy: -83.751 where: short stacking energy: -46.470 Base-Backbone interact. energy: -1.388 local terms energy: -126.942894 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.239659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.239659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.239659 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.681 local terms energy: -131.615394 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -818.867635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.867635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.867635 (E_RNA) where: Base-Base interactions energy: -554.745 where: short stacking energy: -236.049 Base-Backbone interact. energy: -1.811 local terms energy: -262.311357 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -80.882 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -744.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.378799 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -210.194 Base-Backbone interact. energy: -1.563 local terms energy: -237.387580 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -66.654 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -690.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.648637 (E_RNA) where: Base-Base interactions energy: -457.433 where: short stacking energy: -196.760 Base-Backbone interact. energy: 1.172 local terms energy: -234.388121 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -683.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.187583 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -206.414 Base-Backbone interact. energy: 0.857 local terms energy: -234.661974 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -67.718 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -572.624042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624042 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -163.914 Base-Backbone interact. energy: -1.044 local terms energy: -211.693127 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -53.488 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -535.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056620 (E_RNA) where: Base-Base interactions energy: -352.189 where: short stacking energy: -146.202 Base-Backbone interact. energy: -1.138 local terms energy: -181.729546 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -433.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363057 (E_RNA) where: Base-Base interactions energy: -253.860 where: short stacking energy: -125.929 Base-Backbone interact. energy: 2.062 local terms energy: -181.564983 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -26.091 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: 473 Temperature: 1.250000 Total energy: -221.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.172138 (E_RNA) where: Base-Base interactions energy: -101.496 where: short stacking energy: -61.389 Base-Backbone interact. energy: 0.915 local terms energy: -120.591121 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: 2.671 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -217.379061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379061 (E_RNA) where: Base-Base interactions energy: -93.348 where: short stacking energy: -57.752 Base-Backbone interact. energy: -0.944 local terms energy: -123.087189 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: 7.185 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -205.935101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.935101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.935101 (E_RNA) where: Base-Base interactions energy: -73.751 where: short stacking energy: -54.606 Base-Backbone interact. energy: -1.213 local terms energy: -130.971459 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -19.953 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -801.235053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.235053 (E_RNA) where: Base-Base interactions energy: -543.736 where: short stacking energy: -242.013 Base-Backbone interact. energy: 0.184 local terms energy: -257.682968 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -76.952 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -742.773984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.773984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.773984 (E_RNA) where: Base-Base interactions energy: -485.744 where: short stacking energy: -214.413 Base-Backbone interact. energy: 0.449 local terms energy: -257.478943 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -705.009581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.009581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.009581 (E_RNA) where: Base-Base interactions energy: -466.762 where: short stacking energy: -220.121 Base-Backbone interact. energy: -1.481 local terms energy: -236.767019 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -672.588258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.588258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.588258 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -195.379 Base-Backbone interact. energy: 0.820 local terms energy: -230.011842 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -626.522585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.522585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.522585 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -188.708 Base-Backbone interact. energy: -1.410 local terms energy: -209.255337 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -59.059 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -579.481806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481806 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -155.537 Base-Backbone interact. energy: -1.109 local terms energy: -200.447013 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -437.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.039968 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -122.409 Base-Backbone interact. energy: -1.261 local terms energy: -173.991617 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -239.180709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.180709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.180709 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.411 local terms energy: -136.023187 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -13.104 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -216.990080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.990080 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.506 local terms energy: -131.716756 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -210.719218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.719218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.719218 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -60.919 Base-Backbone interact. energy: 3.688 local terms energy: -133.148829 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -27.645 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -798.149421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.149421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.149421 (E_RNA) where: Base-Base interactions energy: -537.144 where: short stacking energy: -230.763 Base-Backbone interact. energy: -0.477 local terms energy: -260.527993 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -752.397866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.397866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.397866 (E_RNA) where: Base-Base interactions energy: -518.051 where: short stacking energy: -209.411 Base-Backbone interact. energy: -0.060 local terms energy: -234.285962 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -68.976 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -703.985739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.985739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.985739 (E_RNA) where: Base-Base interactions energy: -476.787 where: short stacking energy: -209.244 Base-Backbone interact. energy: -1.210 local terms energy: -225.988206 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -662.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.332906 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -207.528 Base-Backbone interact. energy: 0.299 local terms energy: -223.217626 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -636.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.987493 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -191.465 Base-Backbone interact. energy: -0.067 local terms energy: -220.977924 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -529.984137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.984137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984137 (E_RNA) where: Base-Base interactions energy: -334.831 where: short stacking energy: -142.927 Base-Backbone interact. energy: -1.133 local terms energy: -194.019528 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -428.964760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.964760 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -130.303 Base-Backbone interact. energy: -1.112 local terms energy: -163.606102 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -232.404967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.404967 (E_RNA) where: Base-Base interactions energy: -79.243 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.487 local terms energy: -152.675064 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -11.361 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: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -209.093377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.093377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.093377 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -58.238 Base-Backbone interact. energy: -0.901 local terms energy: -145.013343 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -28.032 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -186.078889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.078889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.078889 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.509 local terms energy: -139.017624 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.008 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -816.457483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.457483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.457483 (E_RNA) where: Base-Base interactions energy: -551.913 where: short stacking energy: -235.644 Base-Backbone interact. energy: -0.005 local terms energy: -264.540077 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -760.440535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.440535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.440535 (E_RNA) where: Base-Base interactions energy: -517.017 where: short stacking energy: -208.612 Base-Backbone interact. energy: -1.019 local terms energy: -242.403806 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -67.728 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -671.255218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.255218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.255218 (E_RNA) where: Base-Base interactions energy: -452.805 where: short stacking energy: -220.459 Base-Backbone interact. energy: -0.268 local terms energy: -218.181936 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -64.871 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: 476 Temperature: 1.050000 Total energy: -694.754092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.754092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.754092 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -214.722 Base-Backbone interact. energy: -0.437 local terms energy: -258.833453 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -625.864258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.864258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.864258 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -191.908 Base-Backbone interact. energy: 1.311 local terms energy: -220.093938 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -537.823747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.823747 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -167.009 Base-Backbone interact. energy: 1.014 local terms energy: -192.819002 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -405.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.205513 (E_RNA) where: Base-Base interactions energy: -222.917 where: short stacking energy: -116.940 Base-Backbone interact. energy: -1.403 local terms energy: -180.885085 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -247.102379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.102379 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -82.832 Base-Backbone interact. energy: 0.491 local terms energy: -158.889318 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -210.299206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.299206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.299206 (E_RNA) where: Base-Base interactions energy: -88.856 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.625 local terms energy: -120.817866 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: 2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -183.386848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.386848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.386848 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -49.515 Base-Backbone interact. energy: 0.474 local terms energy: -125.893483 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -821.736710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.736710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.736710 (E_RNA) where: Base-Base interactions energy: -565.749 where: short stacking energy: -237.326 Base-Backbone interact. energy: -0.352 local terms energy: -255.635908 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -76.095 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -764.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.794231 (E_RNA) where: Base-Base interactions energy: -519.192 where: short stacking energy: -205.635 Base-Backbone interact. energy: -0.115 local terms energy: -245.487640 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -705.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.126242 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -218.233 Base-Backbone interact. energy: -2.451 local terms energy: -236.932503 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -691.697718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.697718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.697718 (E_RNA) where: Base-Base interactions energy: -457.234 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.413 local terms energy: -234.051357 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -622.773914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.773914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.773914 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -175.341 Base-Backbone interact. energy: -1.104 local terms energy: -215.899530 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -523.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533511 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.595 local terms energy: -195.331541 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -452.022229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022229 (E_RNA) where: Base-Base interactions energy: -261.624 where: short stacking energy: -124.144 Base-Backbone interact. energy: 5.362 local terms energy: -195.760417 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -233.345303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.345303 (E_RNA) where: Base-Base interactions energy: -96.697 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.377 local terms energy: -136.270695 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -205.973288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.973288 (E_RNA) where: Base-Base interactions energy: -79.204 where: short stacking energy: -58.841 Base-Backbone interact. energy: 0.295 local terms energy: -127.065002 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: 7.514 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -182.042687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.042687 (E_RNA) where: Base-Base interactions energy: -56.766 where: short stacking energy: -46.889 Base-Backbone interact. energy: -0.412 local terms energy: -124.865129 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.681 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -812.531519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.531519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.531519 (E_RNA) where: Base-Base interactions energy: -566.247 where: short stacking energy: -243.729 Base-Backbone interact. energy: -0.969 local terms energy: -245.315105 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -769.973817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.973817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.973817 (E_RNA) where: Base-Base interactions energy: -526.875 where: short stacking energy: -224.502 Base-Backbone interact. energy: -0.669 local terms energy: -242.429787 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -717.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784491 (E_RNA) where: Base-Base interactions energy: -482.801 where: short stacking energy: -207.888 Base-Backbone interact. energy: -0.935 local terms energy: -234.048510 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -649.847085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.847085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.847085 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -189.365 Base-Backbone interact. energy: -1.597 local terms energy: -238.508587 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -621.905674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.905674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905674 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -181.096 Base-Backbone interact. energy: -0.639 local terms energy: -221.967232 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -527.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188521 (E_RNA) where: Base-Base interactions energy: -338.639 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.712 local terms energy: -187.836962 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -432.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.933298 (E_RNA) where: Base-Base interactions energy: -239.958 where: short stacking energy: -120.097 Base-Backbone interact. energy: -1.894 local terms energy: -191.081308 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -218.343286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.343286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.343286 (E_RNA) where: Base-Base interactions energy: -74.001 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.798 local terms energy: -143.544403 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -200.847027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.847027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.847027 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -71.175 Base-Backbone interact. energy: 2.421 local terms energy: -112.565637 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 8.583 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -188.989452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.989452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.989452 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -43.871 Base-Backbone interact. energy: -1.448 local terms energy: -143.670388 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -26.113 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -789.531801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.531801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.531801 (E_RNA) where: Base-Base interactions energy: -528.609 where: short stacking energy: -234.329 Base-Backbone interact. energy: -1.963 local terms energy: -258.959885 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -760.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.398217 (E_RNA) where: Base-Base interactions energy: -524.280 where: short stacking energy: -217.736 Base-Backbone interact. energy: -0.723 local terms energy: -235.395273 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -691.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.058211 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -205.528 Base-Backbone interact. energy: -0.210 local terms energy: -232.967648 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -71.055 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: 479 Temperature: 1.050000 Total energy: -676.393301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.393301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.393301 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.173 local terms energy: -224.130709 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -602.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671095 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -204.243 Base-Backbone interact. energy: -0.075 local terms energy: -213.909727 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -51.716 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -454.889711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.889711 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -120.729 Base-Backbone interact. energy: 0.526 local terms energy: -184.979859 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -460.409384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.409384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.409384 (E_RNA) where: Base-Base interactions energy: -291.747 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.313 local terms energy: -168.349023 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -225.489283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489283 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -74.673 Base-Backbone interact. energy: 0.956 local terms energy: -139.101207 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -205.477751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.477751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.477751 (E_RNA) where: Base-Base interactions energy: -72.382 where: short stacking energy: -61.319 Base-Backbone interact. energy: -2.530 local terms energy: -130.565461 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -191.050544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.050544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.050544 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.573 local terms energy: -125.843124 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: 6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -797.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.672177 (E_RNA) where: Base-Base interactions energy: -533.351 where: short stacking energy: -231.920 Base-Backbone interact. energy: -0.653 local terms energy: -263.668277 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -78.394 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -752.949487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.949487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.949487 (E_RNA) where: Base-Base interactions energy: -518.563 where: short stacking energy: -206.932 Base-Backbone interact. energy: -0.557 local terms energy: -233.829271 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -69.643 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -688.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.183082 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -214.702 Base-Backbone interact. energy: -1.040 local terms energy: -235.859017 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -56.756 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: 480 Temperature: 1.050000 Total energy: -687.192974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.192974 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -226.652 Base-Backbone interact. energy: -0.423 local terms energy: -238.173158 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -74.120 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -636.553311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.553311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.553311 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -207.427 Base-Backbone interact. energy: -0.751 local terms energy: -214.473928 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -476.138278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138278 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.708 local terms energy: -184.005763 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -457.805657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.805657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.805657 (E_RNA) where: Base-Base interactions energy: -278.420 where: short stacking energy: -115.544 Base-Backbone interact. energy: -1.364 local terms energy: -178.021993 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -229.380731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380731 (E_RNA) where: Base-Base interactions energy: -77.442 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.042 local terms energy: -151.896379 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -226.824805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824805 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.391 local terms energy: -136.989717 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -25.716 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -219.395856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.395856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.395856 (E_RNA) where: Base-Base interactions energy: -93.711 where: short stacking energy: -52.768 Base-Backbone interact. energy: 0.430 local terms energy: -126.114049 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -16.630 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -799.301630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.301630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.301630 (E_RNA) where: Base-Base interactions energy: -538.961 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.882 local terms energy: -259.458829 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -763.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.920185 (E_RNA) where: Base-Base interactions energy: -526.275 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.089 local terms energy: -237.556391 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -73.659 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -677.083147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.083147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.083147 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -203.138 Base-Backbone interact. energy: 0.383 local terms energy: -238.666830 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -660.752624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.752624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.752624 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -203.432 Base-Backbone interact. energy: -0.064 local terms energy: -227.178790 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -624.727852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.727852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727852 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -191.714 Base-Backbone interact. energy: -0.125 local terms energy: -229.745069 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -477.019549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019549 (E_RNA) where: Base-Base interactions energy: -285.445 where: short stacking energy: -136.047 Base-Backbone interact. energy: -1.869 local terms energy: -189.704866 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -435.917175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.917175 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -130.851 Base-Backbone interact. energy: -1.698 local terms energy: -164.616688 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -220.972920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.972920 (E_RNA) where: Base-Base interactions energy: -92.228 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.614 local terms energy: -128.130732 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -22.494 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -214.521077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.521077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.521077 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.723 local terms energy: -144.357212 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -183.687990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.687990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.687990 (E_RNA) where: Base-Base interactions energy: -71.509 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.537 local terms energy: -111.641485 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -822.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.368987 (E_RNA) where: Base-Base interactions energy: -556.055 where: short stacking energy: -248.937 Base-Backbone interact. energy: -0.504 local terms energy: -265.809292 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -758.847129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.847129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.847129 (E_RNA) where: Base-Base interactions energy: -523.906 where: short stacking energy: -206.178 Base-Backbone interact. energy: -1.790 local terms energy: -233.151169 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -65.471 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -689.259350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.259350 (E_RNA) where: Base-Base interactions energy: -457.823 where: short stacking energy: -207.655 Base-Backbone interact. energy: -0.180 local terms energy: -231.256505 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -67.516 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -660.951357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.951357 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -197.609 Base-Backbone interact. energy: -0.219 local terms energy: -228.110237 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -645.883570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.883570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.883570 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.535 local terms energy: -234.597739 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -62.228 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -477.922945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.922945 (E_RNA) where: Base-Base interactions energy: -287.540 where: short stacking energy: -123.281 Base-Backbone interact. energy: -2.017 local terms energy: -188.365869 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -28.706 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -464.394188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394188 (E_RNA) where: Base-Base interactions energy: -284.564 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.250 local terms energy: -179.579304 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -29.167 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -263.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.429179 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -71.671 Base-Backbone interact. energy: 0.394 local terms energy: -156.270115 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -225.899993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899993 (E_RNA) where: Base-Base interactions energy: -87.624 where: short stacking energy: -60.226 Base-Backbone interact. energy: -1.069 local terms energy: -137.207769 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -183.990468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.990468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.990468 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -46.363 Base-Backbone interact. energy: -0.423 local terms energy: -134.393630 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: 7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -807.986963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.986963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.986963 (E_RNA) where: Base-Base interactions energy: -550.791 where: short stacking energy: -241.925 Base-Backbone interact. energy: -0.714 local terms energy: -256.481954 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -83.323 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -758.455573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.455573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.455573 (E_RNA) where: Base-Base interactions energy: -510.083 where: short stacking energy: -218.165 Base-Backbone interact. energy: -0.050 local terms energy: -248.322615 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -694.316201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.316201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.316201 (E_RNA) where: Base-Base interactions energy: -459.903 where: short stacking energy: -215.861 Base-Backbone interact. energy: -0.796 local terms energy: -233.616867 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -641.624143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.624143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.624143 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -195.715 Base-Backbone interact. energy: -0.640 local terms energy: -226.764876 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -652.104843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.104843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.104843 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -210.036 Base-Backbone interact. energy: -0.544 local terms energy: -214.442944 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -62.682 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -471.087949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.087949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087949 (E_RNA) where: Base-Base interactions energy: -280.212 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.576 local terms energy: -190.300416 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -443.924141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.924141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.924141 (E_RNA) where: Base-Base interactions energy: -275.355 where: short stacking energy: -122.641 Base-Backbone interact. energy: -1.116 local terms energy: -167.453262 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -241.304195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.304195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.304195 (E_RNA) where: Base-Base interactions energy: -117.858 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.495 local terms energy: -122.950777 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -209.584998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584998 (E_RNA) where: Base-Base interactions energy: -90.361 where: short stacking energy: -60.612 Base-Backbone interact. energy: -2.258 local terms energy: -116.966655 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: 4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -205.023295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.023295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023295 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -56.119 Base-Backbone interact. energy: 1.386 local terms energy: -150.326994 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -804.979418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.979418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.979418 (E_RNA) where: Base-Base interactions energy: -544.977 where: short stacking energy: -229.665 Base-Backbone interact. energy: -1.175 local terms energy: -258.827093 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -763.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.462394 (E_RNA) where: Base-Base interactions energy: -520.643 where: short stacking energy: -206.495 Base-Backbone interact. energy: -0.794 local terms energy: -242.025298 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -655.411333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.411333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.411333 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -197.675 Base-Backbone interact. energy: -0.215 local terms energy: -237.919567 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -59.994 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -701.896131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.896131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.896131 (E_RNA) where: Base-Base interactions energy: -470.483 where: short stacking energy: -214.576 Base-Backbone interact. energy: -0.810 local terms energy: -230.603584 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -647.704769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.704769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.704769 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -188.731 Base-Backbone interact. energy: -1.691 local terms energy: -221.860857 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -469.071004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.071004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.071004 (E_RNA) where: Base-Base interactions energy: -276.385 where: short stacking energy: -147.996 Base-Backbone interact. energy: 1.582 local terms energy: -194.267926 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -38.356 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -432.000193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.000193 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.581 local terms energy: -169.311839 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -22.638 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: 484 Temperature: 1.250000 Total energy: -240.769524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.769524 (E_RNA) where: Base-Base interactions energy: -85.456 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.860 local terms energy: -154.453487 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -212.264150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264150 (E_RNA) where: Base-Base interactions energy: -90.017 where: short stacking energy: -52.442 Base-Backbone interact. energy: -1.845 local terms energy: -120.401829 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: 9.366 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -196.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147042 (E_RNA) where: Base-Base interactions energy: -56.727 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.769 local terms energy: -138.651714 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -808.007432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.007432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.007432 (E_RNA) where: Base-Base interactions energy: -550.458 where: short stacking energy: -242.761 Base-Backbone interact. energy: -0.913 local terms energy: -256.637261 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -775.077514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.077514 (E_RNA) where: Base-Base interactions energy: -529.141 where: short stacking energy: -214.807 Base-Backbone interact. energy: -0.560 local terms energy: -245.376021 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -684.643423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.643423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643423 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -211.038 Base-Backbone interact. energy: -0.444 local terms energy: -237.300190 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -681.246968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.246968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.246968 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -189.302 Base-Backbone interact. energy: -1.003 local terms energy: -239.266867 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -667.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.768187 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -206.122 Base-Backbone interact. energy: -0.597 local terms energy: -236.240025 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -68.798 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: 485 Temperature: 1.150000 Total energy: -471.792626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792626 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.313 local terms energy: -185.223608 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -470.736010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.736010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.736010 (E_RNA) where: Base-Base interactions energy: -276.821 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.869 local terms energy: -193.046003 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -246.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.612095 (E_RNA) where: Base-Base interactions energy: -106.767 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.164 local terms energy: -139.681158 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -15.015 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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -212.893949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.893949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.893949 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -60.853 Base-Backbone interact. energy: 0.365 local terms energy: -146.201136 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -203.580759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.580759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.580759 (E_RNA) where: Base-Base interactions energy: -65.273 where: short stacking energy: -45.726 Base-Backbone interact. energy: -0.046 local terms energy: -138.261775 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -807.776331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.776331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.776331 (E_RNA) where: Base-Base interactions energy: -549.004 where: short stacking energy: -232.563 Base-Backbone interact. energy: -0.595 local terms energy: -258.177542 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -78.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -759.884296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.884296 (E_RNA) where: Base-Base interactions energy: -510.265 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.352 local terms energy: -249.267385 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -74.413 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -672.425494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.425494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.425494 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -195.120 Base-Backbone interact. energy: 0.669 local terms energy: -232.707212 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -56.524 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -656.431348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.431348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.431348 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -191.422 Base-Backbone interact. energy: -0.922 local terms energy: -216.677025 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -61.200 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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -654.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.075280 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -194.138 Base-Backbone interact. energy: 0.400 local terms energy: -227.174840 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -489.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.187385 (E_RNA) where: Base-Base interactions energy: -323.105 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.329 local terms energy: -165.753911 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -420.700951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.700951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.700951 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -125.631 Base-Backbone interact. energy: -1.438 local terms energy: -165.509385 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -222.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.504506 (E_RNA) where: Base-Base interactions energy: -88.401 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.440 local terms energy: -133.663664 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 8.444 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -213.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.677703 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -73.402 Base-Backbone interact. energy: -0.321 local terms energy: -132.560923 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: 4.146 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -186.498880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.498880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.498880 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.611 local terms energy: -130.788627 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: 3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -818.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.147070 (E_RNA) where: Base-Base interactions energy: -550.100 where: short stacking energy: -246.257 Base-Backbone interact. energy: -1.162 local terms energy: -266.885010 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -773.773827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.773827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.773827 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -212.485 Base-Backbone interact. energy: -0.617 local terms energy: -244.165303 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -73.332 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -667.162785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.162785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.162785 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -202.620 Base-Backbone interact. energy: -0.885 local terms energy: -228.863927 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -682.182965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.182965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.182965 (E_RNA) where: Base-Base interactions energy: -449.603 where: short stacking energy: -190.165 Base-Backbone interact. energy: 0.372 local terms energy: -232.952094 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -656.621303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.621303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.621303 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -203.765 Base-Backbone interact. energy: -0.505 local terms energy: -222.474783 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -502.152513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.152513 (E_RNA) where: Base-Base interactions energy: -308.432 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.857 local terms energy: -192.863628 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -419.812972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812972 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.182 local terms energy: -168.623230 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -26.356 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -213.645626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.645626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.645626 (E_RNA) where: Base-Base interactions energy: -52.921 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.551 local terms energy: -160.173357 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -205.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.762990 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -48.810 Base-Backbone interact. energy: 0.802 local terms energy: -140.619180 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -187.696134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.696134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.696134 (E_RNA) where: Base-Base interactions energy: -78.755 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.598 local terms energy: -108.343405 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: 7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -804.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.271518 (E_RNA) where: Base-Base interactions energy: -541.913 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.025 local terms energy: -262.333524 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -77.502 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: 488 Temperature: 0.950000 Total energy: -771.682899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.682899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.682899 (E_RNA) where: Base-Base interactions energy: -518.431 where: short stacking energy: -218.267 Base-Backbone interact. energy: -0.366 local terms energy: -252.885584 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -688.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.091195 (E_RNA) where: Base-Base interactions energy: -462.834 where: short stacking energy: -203.077 Base-Backbone interact. energy: -0.406 local terms energy: -224.851343 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -665.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.486044 (E_RNA) where: Base-Base interactions energy: -449.017 where: short stacking energy: -204.325 Base-Backbone interact. energy: -0.236 local terms energy: -216.233076 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -661.648332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.648332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.648332 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -209.045 Base-Backbone interact. energy: -0.077 local terms energy: -220.272015 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -498.948835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948835 (E_RNA) where: Base-Base interactions energy: -315.302 where: short stacking energy: -130.411 Base-Backbone interact. energy: -1.382 local terms energy: -182.265059 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -386.780621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.780621 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.464 local terms energy: -166.103418 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -26.526 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -234.073086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.073086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.073086 (E_RNA) where: Base-Base interactions energy: -99.250 where: short stacking energy: -70.476 Base-Backbone interact. energy: -2.469 local terms energy: -132.354849 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.945 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -213.029305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.029305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029305 (E_RNA) where: Base-Base interactions energy: -70.823 where: short stacking energy: -65.936 Base-Backbone interact. energy: -1.066 local terms energy: -141.140843 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -5.322 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -213.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.177709 (E_RNA) where: Base-Base interactions energy: -82.812 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.150 local terms energy: -130.215513 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -824.859706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.859706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.859706 (E_RNA) where: Base-Base interactions energy: -553.614 where: short stacking energy: -237.057 Base-Backbone interact. energy: -1.653 local terms energy: -269.593254 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -762.297534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.297534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.297534 (E_RNA) where: Base-Base interactions energy: -512.473 where: short stacking energy: -202.064 Base-Backbone interact. energy: 1.211 local terms energy: -251.036068 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -70.814 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: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -681.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.642089 (E_RNA) where: Base-Base interactions energy: -456.691 where: short stacking energy: -196.061 Base-Backbone interact. energy: -1.831 local terms energy: -223.120124 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -686.828881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.828881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.828881 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -198.810 Base-Backbone interact. energy: -0.057 local terms energy: -236.765206 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -66.069 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -633.575857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575857 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -197.254 Base-Backbone interact. energy: 1.081 local terms energy: -195.242719 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -537.448169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448169 (E_RNA) where: Base-Base interactions energy: -357.545 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.290 local terms energy: -179.612822 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -370.302254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.302254 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -108.490 Base-Backbone interact. energy: -1.602 local terms energy: -169.735656 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -27.275 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -209.454481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.454481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.454481 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -41.643 Base-Backbone interact. energy: -2.081 local terms energy: -123.405136 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: 16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -203.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.337490 (E_RNA) where: Base-Base interactions energy: -81.847 where: short stacking energy: -74.607 Base-Backbone interact. energy: -1.276 local terms energy: -120.215223 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -16.685 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -207.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548605 (E_RNA) where: Base-Base interactions energy: -81.423 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.514 local terms energy: -125.611290 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.799 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -818.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.433231 (E_RNA) where: Base-Base interactions energy: -552.663 where: short stacking energy: -240.782 Base-Backbone interact. energy: -0.000 local terms energy: -265.769992 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -81.931 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -771.029743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.029743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.029743 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -211.591 Base-Backbone interact. energy: -0.155 local terms energy: -239.994879 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -696.549077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.549077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.549077 (E_RNA) where: Base-Base interactions energy: -458.987 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.898 local terms energy: -236.663887 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -676.519384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.519384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.519384 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -207.232 Base-Backbone interact. energy: -0.539 local terms energy: -220.655824 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -62.198 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -635.542103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.542103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.542103 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -199.546 Base-Backbone interact. energy: 1.258 local terms energy: -207.484714 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -551.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534065 (E_RNA) where: Base-Base interactions energy: -353.622 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.374 local terms energy: -197.538016 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.250 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -393.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419069 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.161 local terms energy: -180.580193 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -31.911 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: 490 Temperature: 1.250000 Total energy: -217.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.499595 (E_RNA) where: Base-Base interactions energy: -83.494 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.323 local terms energy: -133.682223 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -5.908 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: 490 Temperature: 1.300000 Total energy: -217.519915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.519915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.519915 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -52.300 Base-Backbone interact. energy: -0.366 local terms energy: -133.884184 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -4.805 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -190.043382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043382 (E_RNA) where: Base-Base interactions energy: -66.264 where: short stacking energy: -42.489 Base-Backbone interact. energy: -2.665 local terms energy: -121.114076 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: 11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -795.286713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.286713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.286713 (E_RNA) where: Base-Base interactions energy: -543.659 where: short stacking energy: -235.766 Base-Backbone interact. energy: -1.148 local terms energy: -250.480191 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -776.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.880471 (E_RNA) where: Base-Base interactions energy: -523.491 where: short stacking energy: -220.748 Base-Backbone interact. energy: -0.360 local terms energy: -253.029486 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -710.219531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.219531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219531 (E_RNA) where: Base-Base interactions energy: -478.125 where: short stacking energy: -207.642 Base-Backbone interact. energy: -2.015 local terms energy: -230.079492 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -69.610 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: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -680.921295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.921295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.921295 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -203.498 Base-Backbone interact. energy: 0.039 local terms energy: -230.442159 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -635.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.596135 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -183.912 Base-Backbone interact. energy: -1.093 local terms energy: -231.436625 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.173787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173787 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.444 local terms energy: -208.652332 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -385.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.722307 (E_RNA) where: Base-Base interactions energy: -225.167 where: short stacking energy: -125.969 Base-Backbone interact. energy: -1.045 local terms energy: -159.510502 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -234.044283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.044283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044283 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -64.951 Base-Backbone interact. energy: -1.490 local terms energy: -126.088933 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -22.922 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -217.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.780494 (E_RNA) where: Base-Base interactions energy: -79.956 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.451 local terms energy: -137.373858 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -198.723823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.723823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.723823 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -59.620 Base-Backbone interact. energy: -1.367 local terms energy: -126.873852 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.702 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -798.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.104301 (E_RNA) where: Base-Base interactions energy: -540.578 where: short stacking energy: -218.945 Base-Backbone interact. energy: -2.027 local terms energy: -255.499085 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -770.937051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.937051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.937051 (E_RNA) where: Base-Base interactions energy: -528.936 where: short stacking energy: -221.008 Base-Backbone interact. energy: -0.276 local terms energy: -241.724880 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -73.848 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -705.961523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.961523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.961523 (E_RNA) where: Base-Base interactions energy: -477.161 where: short stacking energy: -217.710 Base-Backbone interact. energy: -0.329 local terms energy: -228.471259 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -70.214 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -662.624737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.624737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.624737 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -197.407 Base-Backbone interact. energy: 0.191 local terms energy: -222.697804 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -61.857 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -648.831608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.831608 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -186.529 Base-Backbone interact. energy: 1.632 local terms energy: -214.459740 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -521.458778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.458778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458778 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.871 local terms energy: -187.351540 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -397.025013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.025013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.025013 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -130.881 Base-Backbone interact. energy: 1.821 local terms energy: -154.074010 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -266.447566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.447566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.447566 (E_RNA) where: Base-Base interactions energy: -120.583 where: short stacking energy: -78.291 Base-Backbone interact. energy: 3.017 local terms energy: -148.881200 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.164 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -198.825097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825097 (E_RNA) where: Base-Base interactions energy: -83.288 where: short stacking energy: -66.345 Base-Backbone interact. energy: 0.785 local terms energy: -116.321737 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.424 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -184.110678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.110678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.110678 (E_RNA) where: Base-Base interactions energy: -56.049 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.326 local terms energy: -127.735751 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: 7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -808.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.931314 (E_RNA) where: Base-Base interactions energy: -555.074 where: short stacking energy: -235.418 Base-Backbone interact. energy: -1.071 local terms energy: -252.786354 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -774.062171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.062171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.062171 (E_RNA) where: Base-Base interactions energy: -527.314 where: short stacking energy: -222.406 Base-Backbone interact. energy: -0.535 local terms energy: -246.212943 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -701.530363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.530363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.530363 (E_RNA) where: Base-Base interactions energy: -466.140 where: short stacking energy: -213.031 Base-Backbone interact. energy: -0.707 local terms energy: -234.683713 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -68.510 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -673.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.475724 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -201.316 Base-Backbone interact. energy: -2.249 local terms energy: -229.352383 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -668.474370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.474370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.474370 (E_RNA) where: Base-Base interactions energy: -452.860 where: short stacking energy: -194.499 Base-Backbone interact. energy: -0.226 local terms energy: -215.388559 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -52.329 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: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -530.150253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150253 (E_RNA) where: Base-Base interactions energy: -337.643 where: short stacking energy: -162.198 Base-Backbone interact. energy: 0.338 local terms energy: -192.845867 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -380.883310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.883310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.883310 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.481 local terms energy: -175.095092 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -279.227617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.227617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.227617 (E_RNA) where: Base-Base interactions energy: -135.066 where: short stacking energy: -81.282 Base-Backbone interact. energy: 1.579 local terms energy: -145.740744 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -22.166 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -206.702458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702458 (E_RNA) where: Base-Base interactions energy: -58.804 where: short stacking energy: -46.582 Base-Backbone interact. energy: 0.660 local terms energy: -148.558612 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -202.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224876 (E_RNA) where: Base-Base interactions energy: -74.444 where: short stacking energy: -72.012 Base-Backbone interact. energy: 0.216 local terms energy: -127.996726 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.297 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -795.150176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150176 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -223.629 Base-Backbone interact. energy: -0.263 local terms energy: -253.308314 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -76.391 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: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -792.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.048077 (E_RNA) where: Base-Base interactions energy: -530.520 where: short stacking energy: -224.734 Base-Backbone interact. energy: -0.038 local terms energy: -261.489327 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -688.798530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.798530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.798530 (E_RNA) where: Base-Base interactions energy: -463.789 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.945 local terms energy: -224.064004 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -693.753089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.753089 (E_RNA) where: Base-Base interactions energy: -476.627 where: short stacking energy: -204.040 Base-Backbone interact. energy: -0.179 local terms energy: -216.946824 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -632.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.294643 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -190.314 Base-Backbone interact. energy: -0.172 local terms energy: -201.266398 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -59.263 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -518.063957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.063957 (E_RNA) where: Base-Base interactions energy: -328.006 where: short stacking energy: -155.551 Base-Backbone interact. energy: -1.035 local terms energy: -189.023176 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -37.180 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -386.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802758 (E_RNA) where: Base-Base interactions energy: -205.367 where: short stacking energy: -117.965 Base-Backbone interact. energy: -1.357 local terms energy: -180.078807 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -28.575 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: 494 Temperature: 1.250000 Total energy: -283.037251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037251 (E_RNA) where: Base-Base interactions energy: -125.479 where: short stacking energy: -86.044 Base-Backbone interact. energy: -1.274 local terms energy: -156.284050 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -213.014046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014046 (E_RNA) where: Base-Base interactions energy: -85.463 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.206 local terms energy: -127.345333 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.663 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -202.288935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.288935 (E_RNA) where: Base-Base interactions energy: -72.991 where: short stacking energy: -54.958 Base-Backbone interact. energy: 2.271 local terms energy: -131.568856 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: 9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -781.406103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.406103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.406103 (E_RNA) where: Base-Base interactions energy: -537.842 where: short stacking energy: -227.498 Base-Backbone interact. energy: -0.588 local terms energy: -242.975991 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -71.443 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: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -796.603788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.603788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.603788 (E_RNA) where: Base-Base interactions energy: -545.175 where: short stacking energy: -242.258 Base-Backbone interact. energy: -0.786 local terms energy: -250.642117 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -716.036861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.036861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.036861 (E_RNA) where: Base-Base interactions energy: -482.209 where: short stacking energy: -215.331 Base-Backbone interact. energy: -1.213 local terms energy: -232.614813 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -70.802 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -672.808880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.808880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.808880 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -213.263 Base-Backbone interact. energy: 0.013 local terms energy: -228.267173 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -673.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.850504 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -210.057 Base-Backbone interact. energy: -1.561 local terms energy: -233.979859 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -526.250216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250216 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -160.861 Base-Backbone interact. energy: -1.158 local terms energy: -178.336611 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -383.199462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199462 (E_RNA) where: Base-Base interactions energy: -215.914 where: short stacking energy: -122.493 Base-Backbone interact. energy: -1.575 local terms energy: -165.711048 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -277.774832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.774832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.774832 (E_RNA) where: Base-Base interactions energy: -125.147 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.626 local terms energy: -152.001461 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -201.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.486870 (E_RNA) where: Base-Base interactions energy: -74.737 where: short stacking energy: -55.974 Base-Backbone interact. energy: -1.288 local terms energy: -125.461892 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -193.328298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328298 (E_RNA) where: Base-Base interactions energy: -74.431 where: short stacking energy: -53.918 Base-Backbone interact. energy: -1.295 local terms energy: -117.602596 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: 6.894 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: 496 Temperature: 0.900000 Total energy: -818.326615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.326615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.326615 (E_RNA) where: Base-Base interactions energy: -555.531 where: short stacking energy: -239.684 Base-Backbone interact. energy: -0.515 local terms energy: -262.280679 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -790.413363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.413363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.413363 (E_RNA) where: Base-Base interactions energy: -550.818 where: short stacking energy: -222.976 Base-Backbone interact. energy: -0.117 local terms energy: -239.478836 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -709.225958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.225958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.225958 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -225.823 Base-Backbone interact. energy: -0.238 local terms energy: -229.705369 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -666.217670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.217670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.217670 (E_RNA) where: Base-Base interactions energy: -453.876 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.355 local terms energy: -211.986755 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -654.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045496 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -182.776 Base-Backbone interact. energy: -0.193 local terms energy: -215.301135 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -512.126112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.126112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.126112 (E_RNA) where: Base-Base interactions energy: -324.846 where: short stacking energy: -149.961 Base-Backbone interact. energy: -1.999 local terms energy: -185.280578 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -423.886780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.886780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.886780 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.894 local terms energy: -179.977319 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -30.890 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -279.690398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.690398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.690398 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.429 local terms energy: -135.288160 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -9.868 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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -197.014101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.014101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014101 (E_RNA) where: Base-Base interactions energy: -83.793 where: short stacking energy: -76.166 Base-Backbone interact. energy: 0.171 local terms energy: -113.392910 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -19.632 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -217.201420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201420 (E_RNA) where: Base-Base interactions energy: -87.078 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.702 local terms energy: -129.421808 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -806.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.555496 (E_RNA) where: Base-Base interactions energy: -541.943 where: short stacking energy: -235.242 Base-Backbone interact. energy: -0.561 local terms energy: -264.051245 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -72.858 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -760.792233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.792233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.792233 (E_RNA) where: Base-Base interactions energy: -529.226 where: short stacking energy: -221.383 Base-Backbone interact. energy: -0.549 local terms energy: -231.017154 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -695.364554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.364554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.364554 (E_RNA) where: Base-Base interactions energy: -464.782 where: short stacking energy: -204.635 Base-Backbone interact. energy: -1.759 local terms energy: -228.823700 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -67.884 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -685.972929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.972929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.972929 (E_RNA) where: Base-Base interactions energy: -452.917 where: short stacking energy: -206.734 Base-Backbone interact. energy: -0.003 local terms energy: -233.052168 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -638.421625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.421625 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -172.252 Base-Backbone interact. energy: -2.412 local terms energy: -225.427592 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -555.290397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290397 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.757 local terms energy: -197.690957 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -382.981797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.981797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.981797 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.397 local terms energy: -166.881817 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -19.529 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -248.071683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.071683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.071683 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.784 local terms energy: -150.500210 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -16.528 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: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -218.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.247157 (E_RNA) where: Base-Base interactions energy: -71.084 where: short stacking energy: -66.801 Base-Backbone interact. energy: 0.270 local terms energy: -147.433021 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -201.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.244383 (E_RNA) where: Base-Base interactions energy: -66.810 where: short stacking energy: -63.128 Base-Backbone interact. energy: -1.841 local terms energy: -132.592696 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: 0.654 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -816.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.694724 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -250.316 Base-Backbone interact. energy: -1.034 local terms energy: -264.830568 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -760.187145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.187145 (E_RNA) where: Base-Base interactions energy: -513.572 where: short stacking energy: -222.327 Base-Backbone interact. energy: -0.719 local terms energy: -245.895458 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -67.411 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -711.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.086409 (E_RNA) where: Base-Base interactions energy: -464.685 where: short stacking energy: -226.186 Base-Backbone interact. energy: -1.849 local terms energy: -244.552280 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -696.640714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.640714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.640714 (E_RNA) where: Base-Base interactions energy: -460.881 where: short stacking energy: -213.290 Base-Backbone interact. energy: -0.141 local terms energy: -235.619001 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -65.226 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -621.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.790534 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -174.730 Base-Backbone interact. energy: -2.323 local terms energy: -204.836133 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -554.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106059 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -151.962 Base-Backbone interact. energy: -1.096 local terms energy: -194.961070 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -389.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825665 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.901 local terms energy: -161.227432 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -261.880264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.880264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.880264 (E_RNA) where: Base-Base interactions energy: -114.644 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.116 local terms energy: -147.120207 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -216.895933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895933 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.704 local terms energy: -127.210323 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -181.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.976873 (E_RNA) where: Base-Base interactions energy: -59.336 where: short stacking energy: -53.885 Base-Backbone interact. energy: -1.003 local terms energy: -121.637656 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 7.918 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -800.979178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.979178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.979178 (E_RNA) where: Base-Base interactions energy: -544.735 where: short stacking energy: -234.094 Base-Backbone interact. energy: -1.048 local terms energy: -255.195973 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -700.702337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.702337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.702337 (E_RNA) where: Base-Base interactions energy: -463.618 where: short stacking energy: -212.487 Base-Backbone interact. energy: -1.032 local terms energy: -236.051666 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -757.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.638199 (E_RNA) where: Base-Base interactions energy: -517.211 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.133 local terms energy: -240.293909 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -66.818 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: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -675.691173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.691173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.691173 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -218.701 Base-Backbone interact. energy: -1.837 local terms energy: -233.533537 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -610.634511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.634511 (E_RNA) where: Base-Base interactions energy: -382.462 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.139 local terms energy: -228.033031 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -51.680 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -494.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.035664 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -137.960 Base-Backbone interact. energy: 0.991 local terms energy: -199.917479 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.976 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -364.868753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868753 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -109.572 Base-Backbone interact. energy: -2.173 local terms energy: -159.243231 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -280.359237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.359237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359237 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.427 local terms energy: -157.522431 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -6.907 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: 499 Temperature: 1.300000 Total energy: -205.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.839464 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -43.294 Base-Backbone interact. energy: -1.365 local terms energy: -139.779269 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 13.054 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: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -199.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.628319 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -32.775 Base-Backbone interact. energy: -1.774 local terms energy: -130.134118 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: 9.722 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -810.015563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.015563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.015563 (E_RNA) where: Base-Base interactions energy: -549.846 where: short stacking energy: -232.598 Base-Backbone interact. energy: -1.071 local terms energy: -259.099092 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -728.111104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.111104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.111104 (E_RNA) where: Base-Base interactions energy: -468.604 where: short stacking energy: -217.399 Base-Backbone interact. energy: -0.631 local terms energy: -258.875829 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -75.962 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -761.525705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.525705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.525705 (E_RNA) where: Base-Base interactions energy: -527.020 where: short stacking energy: -219.622 Base-Backbone interact. energy: -0.179 local terms energy: -234.326894 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -681.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.296400 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -200.785 Base-Backbone interact. energy: -0.438 local terms energy: -234.715952 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -643.186862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.186862 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -201.186 Base-Backbone interact. energy: 1.897 local terms energy: -201.616328 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -57.186 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: 500 Temperature: 1.150000 Total energy: -524.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865214 (E_RNA) where: Base-Base interactions energy: -340.008 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.760 local terms energy: -184.096242 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -372.799391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.799391 (E_RNA) where: Base-Base interactions energy: -207.540 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.794 local terms energy: -164.465802 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -227.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.842006 (E_RNA) where: Base-Base interactions energy: -89.498 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.330 local terms energy: -138.013882 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -214.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.661830 (E_RNA) where: Base-Base interactions energy: -71.563 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.539 local terms energy: -142.559570 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -179.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.819951 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.332 local terms energy: -136.689927 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: 4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -802.921932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.921932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.921932 (E_RNA) where: Base-Base interactions energy: -537.439 where: short stacking energy: -228.799 Base-Backbone interact. energy: -0.169 local terms energy: -265.313611 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -772.495994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.495994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.495994 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -219.885 Base-Backbone interact. energy: -0.303 local terms energy: -247.558698 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -75.315 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -707.968742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.968742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.968742 (E_RNA) where: Base-Base interactions energy: -458.819 where: short stacking energy: -195.028 Base-Backbone interact. energy: -3.337 local terms energy: -245.812635 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -669.988715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.988715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.988715 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -208.211 Base-Backbone interact. energy: 0.109 local terms energy: -235.183095 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -628.068710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.068710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.068710 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -184.438 Base-Backbone interact. energy: 3.805 local terms energy: -216.962787 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -523.240253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240253 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -156.465 Base-Backbone interact. energy: -1.895 local terms energy: -178.895197 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -375.425978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.425978 (E_RNA) where: Base-Base interactions energy: -208.841 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.508 local terms energy: -166.076900 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -220.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.744188 (E_RNA) where: Base-Base interactions energy: -86.001 where: short stacking energy: -59.954 Base-Backbone interact. energy: -1.804 local terms energy: -132.940032 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: 5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -202.693091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.693091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.693091 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.808 local terms energy: -130.695901 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -15.787 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -185.497847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.497847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.497847 (E_RNA) where: Base-Base interactions energy: -57.754 where: short stacking energy: -42.079 Base-Backbone interact. energy: 0.823 local terms energy: -128.566343 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: 11.224 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31296658 moves confirmed later: 33606738 all moves confirmed: 64903396 percent of confirmed moves: 8.112925 current total energy: -756.849404 recalc. total energy: -756.849404 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32343168 moves confirmed later: 34776805 all moves confirmed: 67119973 percent of confirmed moves: 8.389997 current total energy: -713.308360 recalc. total energy: -713.308360 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 42395349 moves confirmed later: 47873530 all moves confirmed: 90268879 percent of confirmed moves: 11.283610 current total energy: -680.088756 recalc. total energy: -680.088756 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33645889 moves confirmed later: 36738803 all moves confirmed: 70384692 percent of confirmed moves: 8.798087 current total energy: -602.531876 recalc. total energy: -602.531876 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 42419823 moves confirmed later: 47689178 all moves confirmed: 90109001 percent of confirmed moves: 11.263625 current total energy: -611.112405 recalc. total energy: -611.112405 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 67049159 moves confirmed later: 79842918 all moves confirmed: 146892077 percent of confirmed moves: 18.361510 current total energy: -446.414396 recalc. total energy: -446.414396 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 65349671 moves confirmed later: 77702387 all moves confirmed: 143052058 percent of confirmed moves: 17.881507 current total energy: -300.320299 recalc. total energy: -300.320299 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 85133836 moves confirmed later: 103554763 all moves confirmed: 188688599 percent of confirmed moves: 23.586075 current total energy: -147.732080 recalc. total energy: -147.732080 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 78140226 moves confirmed later: 94438405 all moves confirmed: 172578631 percent of confirmed moves: 21.572329 current total energy: -128.893940 recalc. total energy: -128.893940 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 77144123 moves confirmed later: 93136104 all moves confirmed: 170280227 percent of confirmed moves: 21.285028 current total energy: -106.668627 recalc. total energy: -106.668627 out arg RESULTS//1/CASC15_Divya-211101bf_01 Time of doing 8000000 iterations: 10876.777 seconds