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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/BCL2L11-ffcb6e71/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BCL2L11-ffcb6e71/inputs/seq.fa: 1 curr_seq: _ACUCCCCUGCCGUCCCAUGAAGUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCCUGCCGUCCCAUGAAGUUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -94.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593950 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -136.252364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.252364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.252364 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -49.445 Base-Backbone interact. energy: -0.359 local terms energy: -74.493558 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -150.585907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.585907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.585907 (E_RNA) where: Base-Base interactions energy: -65.794 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.002 local terms energy: -84.789472 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -11.106 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -132.105503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.105503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.105503 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -51.889 Base-Backbone interact. energy: -0.047 local terms energy: -80.169126 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -118.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.045705 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.000 local terms energy: -71.054892 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -125.227312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.227312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.227312 (E_RNA) where: Base-Base interactions energy: -68.818 where: short stacking energy: -41.072 Base-Backbone interact. energy: 1.595 local terms energy: -58.003939 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -155.434892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.434892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.434892 (E_RNA) where: Base-Base interactions energy: -100.920 where: short stacking energy: -34.983 Base-Backbone interact. energy: 4.931 local terms energy: -59.445892 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -103.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.066466 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.162 local terms energy: -58.487839 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -97.619745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619745 (E_RNA) where: Base-Base interactions energy: -31.490 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.390 local terms energy: -65.740475 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -110.089924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.089924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.089924 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -35.475 Base-Backbone interact. energy: -0.006 local terms energy: -66.702699 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -8.895 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -93.790690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.790690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.790690 (E_RNA) where: Base-Base interactions energy: -1.642 where: short stacking energy: -1.642 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -152.946233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.946233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.946233 (E_RNA) where: Base-Base interactions energy: -67.663 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.060 local terms energy: -85.222750 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -18.163 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -151.918990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.918990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.918990 (E_RNA) where: Base-Base interactions energy: -75.545 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.019 local terms energy: -76.354433 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -133.958268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.958268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.958268 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.196 local terms energy: -79.062414 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -14.285 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -131.920895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.920895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.920895 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -51.243 Base-Backbone interact. energy: 0.083 local terms energy: -70.996827 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -123.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.940240 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.159 local terms energy: -66.986051 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -167.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.253467 (E_RNA) where: Base-Base interactions energy: -94.121 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.046 local terms energy: -73.086300 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -106.964726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.964726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964726 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.987 local terms energy: -67.276258 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.352 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -99.203903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203903 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -34.008 Base-Backbone interact. energy: 1.807 local terms energy: -66.244618 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -100.968608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.968608 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.132 local terms energy: -64.307539 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.649 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -89.405393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.405393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.405393 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -31.175 Base-Backbone interact. energy: -0.716 local terms energy: -53.478835 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -197.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.968121 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.011 local terms energy: -84.915246 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.548 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -154.843440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.843440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.843440 (E_RNA) where: Base-Base interactions energy: -68.961 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.051 local terms energy: -85.831888 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -169.606010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.606010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.606010 (E_RNA) where: Base-Base interactions energy: -98.618 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.222 local terms energy: -70.766112 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -201.591673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.591673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.591673 (E_RNA) where: Base-Base interactions energy: -120.046 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.401 local terms energy: -81.144408 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -180.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.626642 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.240 local terms energy: -62.285620 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -113.779354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.779354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.779354 (E_RNA) where: Base-Base interactions energy: -47.865 where: short stacking energy: -32.230 Base-Backbone interact. energy: -1.097 local terms energy: -64.817795 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -111.638249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.638249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.638249 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -35.141 Base-Backbone interact. energy: 1.665 local terms energy: -60.135807 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -100.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.782811 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.528 local terms energy: -51.378190 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -87.212547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.212547 (E_RNA) where: Base-Base interactions energy: -31.198 where: short stacking energy: -32.398 Base-Backbone interact. energy: -1.252 local terms energy: -54.762216 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -86.400228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.400228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.400228 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.145 local terms energy: -46.557359 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -197.997549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.997549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997549 (E_RNA) where: Base-Base interactions energy: -107.016 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.001 local terms energy: -90.980046 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -177.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.291486 (E_RNA) where: Base-Base interactions energy: -103.344 where: short stacking energy: -50.207 Base-Backbone interact. energy: 1.257 local terms energy: -75.204202 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -14.759 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -142.902997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.902997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.902997 (E_RNA) where: Base-Base interactions energy: -66.985 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.110 local terms energy: -75.807405 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -210.352680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.352680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.352680 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.844 local terms energy: -82.275454 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -207.683128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.683128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.683128 (E_RNA) where: Base-Base interactions energy: -136.469 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.085 local terms energy: -71.129179 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -144.966454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.966454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.966454 (E_RNA) where: Base-Base interactions energy: -76.002 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.138 local terms energy: -68.826224 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -104.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735515 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -40.075 Base-Backbone interact. energy: -1.091 local terms energy: -56.694884 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -97.133464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.133464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.133464 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -34.573 Base-Backbone interact. energy: 0.079 local terms energy: -58.064639 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.285320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.285320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.285320 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -33.911 Base-Backbone interact. energy: 0.173 local terms energy: -65.620262 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -89.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.850502 (E_RNA) where: Base-Base interactions energy: -34.909 where: short stacking energy: -33.182 Base-Backbone interact. energy: -0.309 local terms energy: -54.631804 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -7.073 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -215.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.187741 (E_RNA) where: Base-Base interactions energy: -122.799 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.603 local terms energy: -91.785629 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -191.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.542216 (E_RNA) where: Base-Base interactions energy: -116.459 where: short stacking energy: -53.577 Base-Backbone interact. energy: 0.421 local terms energy: -75.504663 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -8.522 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -215.147594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147594 (E_RNA) where: Base-Base interactions energy: -130.277 where: short stacking energy: -58.849 Base-Backbone interact. energy: -0.443 local terms energy: -84.427250 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.798 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -119.921660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.921660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.921660 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -36.341 Base-Backbone interact. energy: -1.043 local terms energy: -62.713467 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -207.496829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.496829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496829 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.118 local terms energy: -68.147498 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -144.443240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.443240 (E_RNA) where: Base-Base interactions energy: -76.370 where: short stacking energy: -53.847 Base-Backbone interact. energy: 0.455 local terms energy: -68.528290 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -11.999 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -100.868048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.868048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.868048 (E_RNA) where: Base-Base interactions energy: -42.990 where: short stacking energy: -41.564 Base-Backbone interact. energy: 1.258 local terms energy: -59.136090 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -105.103983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.103983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.103983 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -32.562 Base-Backbone interact. energy: 1.657 local terms energy: -65.478789 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -1.662 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -97.886511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.886511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.886511 (E_RNA) where: Base-Base interactions energy: -45.521 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.013 local terms energy: -52.351944 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -106.393946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.393946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.393946 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.139 local terms energy: -60.175775 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -8.223 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -203.760834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.760834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.760834 (E_RNA) where: Base-Base interactions energy: -109.008 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.061 local terms energy: -94.690942 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -236.980905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.980905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.980905 (E_RNA) where: Base-Base interactions energy: -147.894 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.414 local terms energy: -88.672878 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -192.203420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.203420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.203420 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.086 local terms energy: -79.467267 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -10.843 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -215.797018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797018 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.019 local terms energy: -76.244657 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -18.821 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: 7 Temperature: 1.100000 Total energy: -131.596645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.596645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.596645 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.095 local terms energy: -65.827729 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -188.491552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.491552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.491552 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.156 local terms energy: -78.084589 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -16.282 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -105.539828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.539828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539828 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.190 local terms energy: -56.585568 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -8.670 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -99.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.318425 (E_RNA) where: Base-Base interactions energy: -34.206 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.206 local terms energy: -64.906029 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -105.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885561 (E_RNA) where: Base-Base interactions energy: -50.713 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.106 local terms energy: -55.066579 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -91.070755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070755 (E_RNA) where: Base-Base interactions energy: -44.608 where: short stacking energy: -28.441 Base-Backbone interact. energy: 0.023 local terms energy: -46.485719 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -244.099035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.099035 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.049 local terms energy: -90.584784 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.023 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -208.432488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.432488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.432488 (E_RNA) where: Base-Base interactions energy: -118.690 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.105 local terms energy: -89.637040 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -23.773 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -237.618747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.618747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.618747 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.256 local terms energy: -84.388954 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -177.422436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.422436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.422436 (E_RNA) where: Base-Base interactions energy: -103.560 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.382 local terms energy: -73.480693 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -170.555378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.555378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.555378 (E_RNA) where: Base-Base interactions energy: -97.112 where: short stacking energy: -60.472 Base-Backbone interact. energy: -0.027 local terms energy: -73.416585 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -13.386 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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -122.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.948688 (E_RNA) where: Base-Base interactions energy: -55.306 where: short stacking energy: -44.377 Base-Backbone interact. energy: 0.197 local terms energy: -67.840012 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -118.655199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.655199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.655199 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -40.738 Base-Backbone interact. energy: -1.859 local terms energy: -60.999044 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -5.701 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: 8 Temperature: 1.250000 Total energy: -85.096542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.096542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.096542 (E_RNA) where: Base-Base interactions energy: -23.476 where: short stacking energy: -22.504 Base-Backbone interact. energy: 2.177 local terms energy: -63.797431 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -101.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077091 (E_RNA) where: Base-Base interactions energy: -52.799 where: short stacking energy: -21.923 Base-Backbone interact. energy: -1.162 local terms energy: -47.115810 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: 1.761 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -94.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.294166 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -38.846 Base-Backbone interact. energy: 0.219 local terms energy: -50.895712 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -231.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.307761 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.344 local terms energy: -85.402134 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -24.366 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -246.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483176 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.027 local terms energy: -85.515319 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -19.902 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -197.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697189 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.007 local terms energy: -83.818267 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -187.966442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.966442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.966442 (E_RNA) where: Base-Base interactions energy: -104.640 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.096 local terms energy: -83.230390 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -21.341 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -188.839687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.839687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.839687 (E_RNA) where: Base-Base interactions energy: -114.925 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.041 local terms energy: -73.874140 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -17.425 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: 9 Temperature: 1.150000 Total energy: -122.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860607 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -46.694 Base-Backbone interact. energy: 3.662 local terms energy: -64.663949 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -7.691 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -116.579776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.579776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.579776 (E_RNA) where: Base-Base interactions energy: -52.730 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.126 local terms energy: -63.723609 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -107.854912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.854912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.854912 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.040 local terms energy: -68.553218 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -102.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.353402 (E_RNA) where: Base-Base interactions energy: -40.714 where: short stacking energy: -30.595 Base-Backbone interact. energy: -0.191 local terms energy: -61.448881 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -81.623933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.623933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.623933 (E_RNA) where: Base-Base interactions energy: -30.537 where: short stacking energy: -21.049 Base-Backbone interact. energy: -0.117 local terms energy: -50.969181 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -267.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.720319 (E_RNA) where: Base-Base interactions energy: -178.149 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.016 local terms energy: -89.554770 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -25.317 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -219.197279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.197279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.197279 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -66.572 Base-Backbone interact. energy: -0.286 local terms energy: -78.376384 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -197.832518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832518 (E_RNA) where: Base-Base interactions energy: -115.212 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.008 local terms energy: -82.611919 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -187.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.712823 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.110 local terms energy: -81.135606 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -16.781 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -197.014383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.014383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014383 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.123 local terms energy: -74.347798 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -110.079810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.079810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.079810 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -42.770 Base-Backbone interact. energy: -0.097 local terms energy: -64.305372 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -98.794735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.794735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.794735 (E_RNA) where: Base-Base interactions energy: -37.733 where: short stacking energy: -37.733 Base-Backbone interact. energy: -0.249 local terms energy: -60.812752 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -7.361 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: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -110.976114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.976114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976114 (E_RNA) where: Base-Base interactions energy: -44.319 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.127 local terms energy: -66.529787 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -7.676 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -102.021708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.021708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.021708 (E_RNA) where: Base-Base interactions energy: -47.275 where: short stacking energy: -17.394 Base-Backbone interact. energy: -0.445 local terms energy: -54.302152 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -91.161561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161561 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -22.118 Base-Backbone interact. energy: 0.912 local terms energy: -49.090803 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.697 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -275.717022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.717022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.717022 (E_RNA) where: Base-Base interactions energy: -181.793 where: short stacking energy: -91.758 Base-Backbone interact. energy: -0.027 local terms energy: -93.897261 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.821 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -217.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.749650 (E_RNA) where: Base-Base interactions energy: -133.906 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.460 local terms energy: -83.383642 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -192.895214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.895214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.895214 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.112 local terms energy: -84.066223 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -191.715837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.715837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.715837 (E_RNA) where: Base-Base interactions energy: -120.529 where: short stacking energy: -58.870 Base-Backbone interact. energy: -0.204 local terms energy: -70.983248 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -140.412839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.412839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.412839 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -43.067 Base-Backbone interact. energy: -0.597 local terms energy: -62.743689 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.271 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -113.482906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.482906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.482906 (E_RNA) where: Base-Base interactions energy: -47.778 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.198 local terms energy: -65.507491 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -5.153 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -117.658296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658296 (E_RNA) where: Base-Base interactions energy: -54.994 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.123 local terms energy: -62.541277 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -1.146 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -111.461546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.461546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.461546 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.228 local terms energy: -72.159156 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.267789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.267789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.267789 (E_RNA) where: Base-Base interactions energy: -37.964 where: short stacking energy: -33.370 Base-Backbone interact. energy: 3.798 local terms energy: -56.101112 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -89.986156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986156 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.233 local terms energy: -50.048981 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -273.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.968780 (E_RNA) where: Base-Base interactions energy: -184.926 where: short stacking energy: -88.297 Base-Backbone interact. energy: -0.154 local terms energy: -88.888683 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -11.255 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -222.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.594732 (E_RNA) where: Base-Base interactions energy: -137.406 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.628 local terms energy: -84.560096 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -15.475 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -222.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469694 (E_RNA) where: Base-Base interactions energy: -136.535 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.260 local terms energy: -85.675265 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -183.761080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.761080 (E_RNA) where: Base-Base interactions energy: -107.976 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.090 local terms energy: -75.695069 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -140.026246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.026246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.026246 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.489 local terms energy: -69.059903 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -134.683515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.683515 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.325 local terms energy: -63.338869 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -5.239 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -110.656678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.656678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.656678 (E_RNA) where: Base-Base interactions energy: -45.783 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.188 local terms energy: -64.685856 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -7.225 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -85.563060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.563060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.563060 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.184 local terms energy: -52.743558 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -90.253381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.253381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.253381 (E_RNA) where: Base-Base interactions energy: -35.276 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.077 local terms energy: -54.900101 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -92.744969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.744969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.744969 (E_RNA) where: Base-Base interactions energy: -23.681 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.291 local terms energy: -68.772517 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -269.319891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.319891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.319891 (E_RNA) where: Base-Base interactions energy: -183.137 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.054 local terms energy: -86.128390 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -225.642367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.642367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.642367 (E_RNA) where: Base-Base interactions energy: -135.437 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.194 local terms energy: -90.012084 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -19.011 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -215.204288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204288 (E_RNA) where: Base-Base interactions energy: -136.008 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.384 local terms energy: -78.811715 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.591 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -191.174276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.174276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.174276 (E_RNA) where: Base-Base interactions energy: -110.004 where: short stacking energy: -57.262 Base-Backbone interact. energy: 1.267 local terms energy: -82.436966 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -140.986914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.986914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.986914 (E_RNA) where: Base-Base interactions energy: -72.134 where: short stacking energy: -49.494 Base-Backbone interact. energy: -0.041 local terms energy: -68.811997 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -11.701 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -143.544557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.544557 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.286 local terms energy: -58.693764 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -118.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.710599 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -39.653 Base-Backbone interact. energy: -0.023 local terms energy: -66.815882 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -107.500646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500646 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -35.244 Base-Backbone interact. energy: -0.382 local terms energy: -56.129644 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -86.555937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.555937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.555937 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.808 local terms energy: -44.232725 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -3.605 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -84.767565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.767565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.767565 (E_RNA) where: Base-Base interactions energy: -40.127 where: short stacking energy: -22.287 Base-Backbone interact. energy: -0.214 local terms energy: -44.426807 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: 6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -269.712271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.712271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.712271 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.054 local terms energy: -90.879829 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.135 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -216.594868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.594868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.594868 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.277 local terms energy: -88.600495 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -199.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.997359 (E_RNA) where: Base-Base interactions energy: -114.368 where: short stacking energy: -69.075 Base-Backbone interact. energy: 0.084 local terms energy: -85.712675 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.028 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -196.839957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.839957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.839957 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.230 local terms energy: -79.317135 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -126.855412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855412 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.059 local terms energy: -68.979989 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -110.368637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.368637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.368637 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.285 local terms energy: -62.871651 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -96.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.659169 (E_RNA) where: Base-Base interactions energy: -44.582 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.150 local terms energy: -51.927010 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -97.294831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.294831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.294831 (E_RNA) where: Base-Base interactions energy: -43.521 where: short stacking energy: -29.956 Base-Backbone interact. energy: -0.127 local terms energy: -53.646734 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -85.103411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.103411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.103411 (E_RNA) where: Base-Base interactions energy: -23.101 where: short stacking energy: -23.101 Base-Backbone interact. energy: -0.165 local terms energy: -61.837040 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.700 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -86.335872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.335872 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -32.877 Base-Backbone interact. energy: 1.329 local terms energy: -50.450448 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -270.262850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262850 (E_RNA) where: Base-Base interactions energy: -182.444 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.002 local terms energy: -87.816151 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -28.036 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -220.200640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.200640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.200640 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.265 local terms energy: -77.583322 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -192.178242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.178242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.178242 (E_RNA) where: Base-Base interactions energy: -123.365 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.061 local terms energy: -68.752344 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -203.386458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386458 (E_RNA) where: Base-Base interactions energy: -126.474 where: short stacking energy: -57.428 Base-Backbone interact. energy: -0.524 local terms energy: -76.388641 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -108.565587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565587 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.828 local terms energy: -64.815104 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -6.308 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -119.884648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.884648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.884648 (E_RNA) where: Base-Base interactions energy: -52.845 where: short stacking energy: -37.625 Base-Backbone interact. energy: 0.717 local terms energy: -67.756201 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -4.173 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -113.495840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495840 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.278 local terms energy: -68.694536 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -106.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.226964 (E_RNA) where: Base-Base interactions energy: -53.422 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.049 local terms energy: -52.755979 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -85.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264672 (E_RNA) where: Base-Base interactions energy: -34.647 where: short stacking energy: -24.453 Base-Backbone interact. energy: -0.134 local terms energy: -50.483787 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -92.725417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.725417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.725417 (E_RNA) where: Base-Base interactions energy: -42.270 where: short stacking energy: -30.554 Base-Backbone interact. energy: 0.262 local terms energy: -50.717849 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -269.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182195 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.055 local terms energy: -91.116890 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -217.102279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102279 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.924 local terms energy: -84.723912 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -20.873 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -222.798176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.798176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.798176 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.058 local terms energy: -80.908881 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -18.122 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -197.345892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.345892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.345892 (E_RNA) where: Base-Base interactions energy: -120.689 where: short stacking energy: -49.395 Base-Backbone interact. energy: -0.493 local terms energy: -76.164289 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -128.128999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.128999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.128999 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.080 local terms energy: -72.995003 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -115.125508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.125508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.125508 (E_RNA) where: Base-Base interactions energy: -50.701 where: short stacking energy: -47.359 Base-Backbone interact. energy: 0.466 local terms energy: -64.890657 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -100.698865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.698865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.698865 (E_RNA) where: Base-Base interactions energy: -48.431 where: short stacking energy: -15.738 Base-Backbone interact. energy: -0.082 local terms energy: -52.186147 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -101.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.566765 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.118 local terms energy: -56.496181 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -89.432568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432568 (E_RNA) where: Base-Base interactions energy: -32.296 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.223 local terms energy: -56.913729 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: 5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -80.144263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.144263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.144263 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.088 local terms energy: -53.593395 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -8.575 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -276.779274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.779274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.779274 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -91.111 Base-Backbone interact. energy: -0.008 local terms energy: -89.657435 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -217.416519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416519 (E_RNA) where: Base-Base interactions energy: -135.298 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.581 local terms energy: -81.536957 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.578 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -197.480368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.480368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.480368 (E_RNA) where: Base-Base interactions energy: -117.724 where: short stacking energy: -70.993 Base-Backbone interact. energy: 1.619 local terms energy: -81.375483 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -204.885348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885348 (E_RNA) where: Base-Base interactions energy: -125.658 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.193 local terms energy: -79.034859 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -143.330460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.330460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.330460 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -63.613 Base-Backbone interact. energy: 0.352 local terms energy: -74.763255 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -108.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.781403 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.246 local terms energy: -59.080459 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -107.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.619214 (E_RNA) where: Base-Base interactions energy: -46.456 where: short stacking energy: -46.202 Base-Backbone interact. energy: -0.075 local terms energy: -61.088028 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -8.778 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.168979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.168979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.168979 (E_RNA) where: Base-Base interactions energy: -31.003 where: short stacking energy: -31.003 Base-Backbone interact. energy: -0.267 local terms energy: -62.899241 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -87.481462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.481462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.481462 (E_RNA) where: Base-Base interactions energy: -29.919 where: short stacking energy: -29.919 Base-Backbone interact. energy: 2.004 local terms energy: -59.566133 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -102.818282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.818282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.818282 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.115 local terms energy: -65.943240 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -272.953122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.953122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.953122 (E_RNA) where: Base-Base interactions energy: -178.477 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.009 local terms energy: -94.467159 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -25.892 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -225.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861739 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.103 local terms energy: -84.855399 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -199.103886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.103886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.103886 (E_RNA) where: Base-Base interactions energy: -118.148 where: short stacking energy: -62.051 Base-Backbone interact. energy: 0.042 local terms energy: -80.997831 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -192.213424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.213424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.213424 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.120 local terms energy: -69.393179 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -12.548 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -130.730585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.730585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.730585 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.002 local terms energy: -78.532751 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -101.415465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.415465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.415465 (E_RNA) where: Base-Base interactions energy: -46.169 where: short stacking energy: -42.339 Base-Backbone interact. energy: -0.076 local terms energy: -55.169572 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -6.834 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -96.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.419741 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -22.759 Base-Backbone interact. energy: 0.355 local terms energy: -63.721249 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -96.536324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.536324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.536324 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -44.862 Base-Backbone interact. energy: 0.675 local terms energy: -50.906292 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -96.762220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.762220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.762220 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -24.932 Base-Backbone interact. energy: 0.077 local terms energy: -64.618803 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -79.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.012057 (E_RNA) where: Base-Base interactions energy: -25.318 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.035 local terms energy: -53.659705 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -275.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.459187 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -90.088 Base-Backbone interact. energy: 1.297 local terms energy: -98.073461 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -203.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568940 (E_RNA) where: Base-Base interactions energy: -124.879 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.205 local terms energy: -78.484727 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -212.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828517 (E_RNA) where: Base-Base interactions energy: -134.907 where: short stacking energy: -75.511 Base-Backbone interact. energy: -1.136 local terms energy: -76.786167 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -208.638525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638525 (E_RNA) where: Base-Base interactions energy: -138.339 where: short stacking energy: -58.944 Base-Backbone interact. energy: 2.063 local terms energy: -72.362050 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -10.214 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -127.791821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.791821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.791821 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -46.478 Base-Backbone interact. energy: -0.168 local terms energy: -75.551965 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -104.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998256 (E_RNA) where: Base-Base interactions energy: -49.420 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.966 local terms energy: -54.612401 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -110.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.064379 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.094 local terms energy: -67.136653 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -10.698 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -95.047382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047382 (E_RNA) where: Base-Base interactions energy: -36.066 where: short stacking energy: -21.239 Base-Backbone interact. energy: -0.948 local terms energy: -58.034067 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -102.987413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.987413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.987413 (E_RNA) where: Base-Base interactions energy: -38.384 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.218 local terms energy: -64.385532 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -81.960895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.960895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.960895 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -26.608 Base-Backbone interact. energy: -0.115 local terms energy: -50.054608 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -6.012 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -274.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.774048 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.001 local terms energy: -94.884981 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.533 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -220.896944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.896944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.896944 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.264 local terms energy: -84.154877 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -17.915 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -207.189362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.189362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.189362 (E_RNA) where: Base-Base interactions energy: -131.271 where: short stacking energy: -67.266 Base-Backbone interact. energy: 0.919 local terms energy: -76.837424 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -14.310 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: 20 Temperature: 1.050000 Total energy: -193.864497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.864497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.864497 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -62.711 Base-Backbone interact. energy: -1.037 local terms energy: -74.592058 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -17.394 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -145.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.621629 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -47.409 Base-Backbone interact. energy: 0.217 local terms energy: -72.287196 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -8.755 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -109.434356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434356 (E_RNA) where: Base-Base interactions energy: -49.892 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.090 local terms energy: -59.451733 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -113.996631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.996631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.996631 (E_RNA) where: Base-Base interactions energy: -59.467 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.183 local terms energy: -54.345985 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -104.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068655 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.542 local terms energy: -66.742639 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -9.578 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -87.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.975165 (E_RNA) where: Base-Base interactions energy: -44.925 where: short stacking energy: -28.489 Base-Backbone interact. energy: -0.425 local terms energy: -42.624310 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -7.154 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -89.768414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.768414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768414 (E_RNA) where: Base-Base interactions energy: -31.300 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.233 local terms energy: -58.235072 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -277.259573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.259573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.259573 (E_RNA) where: Base-Base interactions energy: -185.116 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.003 local terms energy: -92.140204 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -213.065046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.065046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.065046 (E_RNA) where: Base-Base interactions energy: -140.264 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.303 local terms energy: -72.497305 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -16.818 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -212.987299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.987299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.987299 (E_RNA) where: Base-Base interactions energy: -131.591 where: short stacking energy: -74.466 Base-Backbone interact. energy: 0.852 local terms energy: -82.248372 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -19.845 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -211.232655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.232655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.232655 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -59.358 Base-Backbone interact. energy: -1.261 local terms energy: -85.867640 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -23.383 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -143.091194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.091194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.091194 (E_RNA) where: Base-Base interactions energy: -76.965 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.154 local terms energy: -65.972980 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.880 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -112.279008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.279008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.279008 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -45.552 Base-Backbone interact. energy: 0.038 local terms energy: -65.902274 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -104.046507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.046507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.046507 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -40.962 Base-Backbone interact. energy: 0.389 local terms energy: -63.472863 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -6.276 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -96.589299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589299 (E_RNA) where: Base-Base interactions energy: -35.586 where: short stacking energy: -31.463 Base-Backbone interact. energy: -0.019 local terms energy: -60.983759 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -7.908 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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -84.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.623990 (E_RNA) where: Base-Base interactions energy: -25.637 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.144 local terms energy: -58.843394 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.710364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.710364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.710364 (E_RNA) where: Base-Base interactions energy: -28.148 where: short stacking energy: -22.036 Base-Backbone interact. energy: 0.580 local terms energy: -53.142209 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -268.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.316206 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.008 local terms energy: -94.489893 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -24.614 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -215.251220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251220 (E_RNA) where: Base-Base interactions energy: -131.361 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.239 local terms energy: -83.650932 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -217.498230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.498230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.498230 (E_RNA) where: Base-Base interactions energy: -131.228 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.106 local terms energy: -86.164646 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -204.958119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.958119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.958119 (E_RNA) where: Base-Base interactions energy: -123.704 where: short stacking energy: -76.650 Base-Backbone interact. energy: -1.723 local terms energy: -79.531712 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -110.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341508 (E_RNA) where: Base-Base interactions energy: -49.659 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.127 local terms energy: -60.555476 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -140.837669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.837669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.837669 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.190 local terms energy: -69.945350 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -113.867861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.867861 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.538 local terms energy: -57.544858 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -7.434 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -95.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.222165 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -34.562 Base-Backbone interact. energy: 0.836 local terms energy: -58.946106 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -93.009745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009745 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.292 local terms energy: -56.790995 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -87.881106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.881106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.881106 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -30.277 Base-Backbone interact. energy: 0.811 local terms energy: -58.414799 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -273.609300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.609300 (E_RNA) where: Base-Base interactions energy: -174.525 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.001 local terms energy: -99.083144 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -226.258578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.258578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.258578 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.062 local terms energy: -84.621016 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -204.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.827205 (E_RNA) where: Base-Base interactions energy: -123.225 where: short stacking energy: -61.791 Base-Backbone interact. energy: 0.327 local terms energy: -81.929211 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -205.243378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.243378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.243378 (E_RNA) where: Base-Base interactions energy: -121.521 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.077 local terms energy: -83.645217 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -118.348994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.348994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.348994 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -44.340 Base-Backbone interact. energy: 1.030 local terms energy: -56.414962 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -107.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.421679 (E_RNA) where: Base-Base interactions energy: -51.285 where: short stacking energy: -32.740 Base-Backbone interact. energy: -0.169 local terms energy: -55.967190 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -3.269 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -112.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.928109 (E_RNA) where: Base-Base interactions energy: -48.783 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.029 local terms energy: -64.115795 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -9.817 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -101.633056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.633056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.633056 (E_RNA) where: Base-Base interactions energy: -37.151 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.057 local terms energy: -64.425059 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -85.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.956638 (E_RNA) where: Base-Base interactions energy: -24.245 where: short stacking energy: -24.245 Base-Backbone interact. energy: -0.220 local terms energy: -61.491730 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -7.008 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -86.943759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.943759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.943759 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.048 local terms energy: -59.182589 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -273.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.873100 (E_RNA) where: Base-Base interactions energy: -179.483 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.494 local terms energy: -93.896173 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -234.951014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.951014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.951014 (E_RNA) where: Base-Base interactions energy: -148.918 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.009 local terms energy: -86.024535 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -201.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441945 (E_RNA) where: Base-Base interactions energy: -130.671 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.105 local terms energy: -70.665603 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -192.729920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.729920 (E_RNA) where: Base-Base interactions energy: -114.021 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.084 local terms energy: -78.625351 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -127.093391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.093391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.093391 (E_RNA) where: Base-Base interactions energy: -62.218 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.038 local terms energy: -64.837008 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -115.681030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681030 (E_RNA) where: Base-Base interactions energy: -49.195 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.090 local terms energy: -66.395797 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -115.576794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.576794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.576794 (E_RNA) where: Base-Base interactions energy: -51.206 where: short stacking energy: -40.588 Base-Backbone interact. energy: -0.043 local terms energy: -64.327865 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -105.607222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607222 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -31.731 Base-Backbone interact. energy: 1.464 local terms energy: -58.989415 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -100.843292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.843292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.843292 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -27.102 Base-Backbone interact. energy: -2.270 local terms energy: -59.860744 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -9.744 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -94.524571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524571 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.135 local terms energy: -50.062172 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -267.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.739389 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.005 local terms energy: -89.329592 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -236.653365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.653365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.653365 (E_RNA) where: Base-Base interactions energy: -144.417 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.122 local terms energy: -92.115081 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -188.917446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917446 (E_RNA) where: Base-Base interactions energy: -108.888 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.138 local terms energy: -79.891528 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -16.003 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -131.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.983955 (E_RNA) where: Base-Base interactions energy: -70.674 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.025 local terms energy: -61.285026 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -169.128884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.128884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.128884 (E_RNA) where: Base-Base interactions energy: -95.114 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.085 local terms energy: -73.929856 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -113.461570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461570 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.010 local terms energy: -65.484831 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -106.249082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249082 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.295 local terms energy: -58.729100 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -8.307 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -107.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.246258 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -42.046 Base-Backbone interact. energy: 0.738 local terms energy: -65.214744 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -101.396867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.396867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.396867 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -25.545 Base-Backbone interact. energy: 3.802 local terms energy: -48.707460 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -91.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.262221 (E_RNA) where: Base-Base interactions energy: -36.568 where: short stacking energy: -30.374 Base-Backbone interact. energy: -0.116 local terms energy: -54.577496 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -270.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.896313 (E_RNA) where: Base-Base interactions energy: -176.947 where: short stacking energy: -87.193 Base-Backbone interact. energy: 0.318 local terms energy: -94.266837 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -235.084425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.084425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084425 (E_RNA) where: Base-Base interactions energy: -144.167 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.829 local terms energy: -90.088270 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -21.726 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -190.440906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.440906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.440906 (E_RNA) where: Base-Base interactions energy: -108.080 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.676 local terms energy: -81.684601 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -18.159 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -130.923643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.923643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.923643 (E_RNA) where: Base-Base interactions energy: -71.003 where: short stacking energy: -39.143 Base-Backbone interact. energy: 0.571 local terms energy: -60.491660 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -183.828383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.828383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828383 (E_RNA) where: Base-Base interactions energy: -112.593 where: short stacking energy: -66.074 Base-Backbone interact. energy: -0.063 local terms energy: -71.172234 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -110.991923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.991923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.991923 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.010 local terms energy: -65.517647 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -5.652 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -111.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.102551 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.090 local terms energy: -66.420127 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -100.984149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.984149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.984149 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -37.058 Base-Backbone interact. energy: -0.089 local terms energy: -63.837523 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -13.907 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -92.677130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.677130 (E_RNA) where: Base-Base interactions energy: -34.068 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.266 local terms energy: -58.342743 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -5.333 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -86.877860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.877860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.877860 (E_RNA) where: Base-Base interactions energy: -45.083 where: short stacking energy: -21.653 Base-Backbone interact. energy: 0.679 local terms energy: -42.473893 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: 4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -273.357295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.357295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.357295 (E_RNA) where: Base-Base interactions energy: -174.852 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.005 local terms energy: -98.500783 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.392 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -226.756349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.756349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.756349 (E_RNA) where: Base-Base interactions energy: -137.851 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.002 local terms energy: -88.903222 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -23.230 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -189.233894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233894 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.612 local terms energy: -75.502003 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -16.160 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -174.095183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.095183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.095183 (E_RNA) where: Base-Base interactions energy: -102.171 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.767 local terms energy: -71.157075 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -10.735 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -152.236436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.236436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.236436 (E_RNA) where: Base-Base interactions energy: -85.577 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.014 local terms energy: -66.645602 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -134.915353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.915353 (E_RNA) where: Base-Base interactions energy: -67.894 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.190 local terms energy: -66.831047 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -8.945 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -98.843624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.843624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.843624 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.349 local terms energy: -58.140650 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -94.982157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.982157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.982157 (E_RNA) where: Base-Base interactions energy: -37.244 where: short stacking energy: -14.836 Base-Backbone interact. energy: -0.110 local terms energy: -57.628155 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -81.340263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.340263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.340263 (E_RNA) where: Base-Base interactions energy: -26.103 where: short stacking energy: -26.103 Base-Backbone interact. energy: 0.823 local terms energy: -56.059618 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -92.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.387441 (E_RNA) where: Base-Base interactions energy: -34.449 where: short stacking energy: -22.935 Base-Backbone interact. energy: -0.652 local terms energy: -57.286288 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -13.763 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -236.560240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.560240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.560240 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.002 local terms energy: -84.395392 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -267.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.157286 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.000 local terms energy: -84.688882 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -26.016 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -205.613072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.613072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.613072 (E_RNA) where: Base-Base interactions energy: -124.135 where: short stacking energy: -56.590 Base-Backbone interact. energy: -0.267 local terms energy: -81.210933 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -182.401693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.401693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.401693 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.140 local terms energy: -76.259228 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -14.437 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -126.670436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.670436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.670436 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.375 local terms energy: -71.757832 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -8.013 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -123.500745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.500745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.500745 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -46.264 Base-Backbone interact. energy: -0.190 local terms energy: -62.690064 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -8.349 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -107.247413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.247413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.247413 (E_RNA) where: Base-Base interactions energy: -40.344 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.090 local terms energy: -66.813325 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -4.670 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -100.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.049821 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.120 local terms energy: -55.244009 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -91.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792651 (E_RNA) where: Base-Base interactions energy: -43.137 where: short stacking energy: -31.810 Base-Backbone interact. energy: -0.283 local terms energy: -48.372590 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -80.079546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.079546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.079546 (E_RNA) where: Base-Base interactions energy: -26.938 where: short stacking energy: -26.938 Base-Backbone interact. energy: 0.407 local terms energy: -53.548271 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -238.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441178 (E_RNA) where: Base-Base interactions energy: -152.514 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.075 local terms energy: -85.852389 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -272.549945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.549945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.549945 (E_RNA) where: Base-Base interactions energy: -177.259 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.002 local terms energy: -95.288176 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -218.217536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.217536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.217536 (E_RNA) where: Base-Base interactions energy: -138.125 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.243 local terms energy: -79.850240 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -183.892015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.892015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892015 (E_RNA) where: Base-Base interactions energy: -106.020 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.225 local terms energy: -77.646881 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -123.775641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.775641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.775641 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.205 local terms energy: -71.554964 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -141.402904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.402904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.402904 (E_RNA) where: Base-Base interactions energy: -67.868 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.360 local terms energy: -73.175439 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -103.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.200091 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.237 local terms energy: -59.494745 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -7.272 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -117.691069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.691069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.691069 (E_RNA) where: Base-Base interactions energy: -66.890 where: short stacking energy: -52.406 Base-Backbone interact. energy: 0.906 local terms energy: -51.706781 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -79.211658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.211658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.211658 (E_RNA) where: Base-Base interactions energy: -23.497 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.395 local terms energy: -55.319762 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -9.298 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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -100.745869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.745869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.745869 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.218 local terms energy: -55.909713 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -269.855171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.855171 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.037 local terms energy: -92.615030 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.616 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: 30 Temperature: 0.950000 Total energy: -238.164566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.164566 (E_RNA) where: Base-Base interactions energy: -152.312 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.003 local terms energy: -85.849290 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -22.085 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -206.694293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.694293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.694293 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -61.715 Base-Backbone interact. energy: 0.087 local terms energy: -76.998958 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -184.156012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.156012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.156012 (E_RNA) where: Base-Base interactions energy: -112.831 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.591 local terms energy: -70.733682 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -14.801 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -148.183787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.183787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.183787 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.034 local terms energy: -60.608666 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -138.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.338530 (E_RNA) where: Base-Base interactions energy: -66.297 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.207 local terms energy: -71.835010 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -126.113474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.113474 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -37.304 Base-Backbone interact. energy: -0.187 local terms energy: -70.327872 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -96.316594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.316594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316594 (E_RNA) where: Base-Base interactions energy: -33.274 where: short stacking energy: -31.551 Base-Backbone interact. energy: -0.177 local terms energy: -62.865985 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -99.734133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.734133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.734133 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.430 local terms energy: -56.081796 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -93.335992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.335992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.335992 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -22.603 Base-Backbone interact. energy: -0.187 local terms energy: -67.358802 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -270.791021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.791021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.791021 (E_RNA) where: Base-Base interactions energy: -171.163 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.039 local terms energy: -99.588871 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -221.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.054612 (E_RNA) where: Base-Base interactions energy: -147.458 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.806 local terms energy: -72.790781 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -221.195319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195319 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.188 local terms energy: -78.653121 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -198.858662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.858662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.858662 (E_RNA) where: Base-Base interactions energy: -121.579 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.062 local terms energy: -77.218247 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -177.857854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.857854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.857854 (E_RNA) where: Base-Base interactions energy: -104.947 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.099 local terms energy: -72.812311 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -148.140353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.140353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.140353 (E_RNA) where: Base-Base interactions energy: -84.881 where: short stacking energy: -52.886 Base-Backbone interact. energy: 0.943 local terms energy: -64.201648 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -111.459326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.459326 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.495 local terms energy: -67.801823 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -106.587479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.587479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.587479 (E_RNA) where: Base-Base interactions energy: -45.778 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.018 local terms energy: -60.791039 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -111.481575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481575 (E_RNA) where: Base-Base interactions energy: -55.327 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.104 local terms energy: -56.050767 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -85.087936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.087936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.087936 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.591 local terms energy: -39.882278 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: 1.669 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -269.736712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.736712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.736712 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.026 local terms energy: -87.953634 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -26.466 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -224.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927260 (E_RNA) where: Base-Base interactions energy: -139.205 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.406 local terms energy: -85.315843 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -202.610864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610864 (E_RNA) where: Base-Base interactions energy: -126.701 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.384 local terms energy: -75.525955 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -192.248515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.248515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.248515 (E_RNA) where: Base-Base interactions energy: -116.248 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.495 local terms energy: -75.505305 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -158.560981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.560981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560981 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -51.724 Base-Backbone interact. energy: -0.165 local terms energy: -75.649471 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -170.510064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.510064 (E_RNA) where: Base-Base interactions energy: -104.439 where: short stacking energy: -48.163 Base-Backbone interact. energy: -0.022 local terms energy: -66.049004 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -12.504 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -108.342425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.342425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.342425 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -42.840 Base-Backbone interact. energy: -0.291 local terms energy: -61.271384 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -96.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049537 (E_RNA) where: Base-Base interactions energy: -33.992 where: short stacking energy: -31.813 Base-Backbone interact. energy: -0.254 local terms energy: -61.803368 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -96.557402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.557402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.557402 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.101 local terms energy: -67.787333 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -86.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.193592 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.417 local terms energy: -50.695361 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -273.814109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.814109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.814109 (E_RNA) where: Base-Base interactions energy: -179.105 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.092 local terms energy: -94.617247 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -24.992 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -232.486539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.486539 (E_RNA) where: Base-Base interactions energy: -147.136 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.191 local terms energy: -85.159765 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.211 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -213.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.857519 (E_RNA) where: Base-Base interactions energy: -135.460 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.807 local terms energy: -77.590393 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -214.051374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.051374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.051374 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.232 local terms energy: -74.795058 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -146.959082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.959082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.959082 (E_RNA) where: Base-Base interactions energy: -77.414 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.174 local terms energy: -69.370848 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -13.593 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -180.318420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.318420 (E_RNA) where: Base-Base interactions energy: -108.979 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.714 local terms energy: -70.625918 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -103.670555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.670555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670555 (E_RNA) where: Base-Base interactions energy: -48.058 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.837 local terms energy: -54.775510 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -109.883784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883784 (E_RNA) where: Base-Base interactions energy: -50.891 where: short stacking energy: -40.757 Base-Backbone interact. energy: 0.203 local terms energy: -59.195928 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -103.927185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927185 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -38.971 Base-Backbone interact. energy: -1.019 local terms energy: -58.060936 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.574 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -100.141560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.141560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.141560 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -26.171 Base-Backbone interact. energy: -0.084 local terms energy: -61.729757 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -273.517295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.517295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.517295 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.176 local terms energy: -94.169621 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -232.323219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.323219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.323219 (E_RNA) where: Base-Base interactions energy: -140.515 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.156 local terms energy: -91.652329 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -231.918206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.918206 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.530 local terms energy: -82.764305 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -192.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.400434 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -59.216 Base-Backbone interact. energy: -0.740 local terms energy: -75.422745 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -16.425 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -183.234461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.234461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.234461 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -56.475 Base-Backbone interact. energy: -1.077 local terms energy: -77.748274 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -131.633216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.633216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.633216 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -32.730 Base-Backbone interact. energy: 0.524 local terms energy: -62.369178 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -125.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.140195 (E_RNA) where: Base-Base interactions energy: -61.932 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.680 local terms energy: -62.527570 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -90.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.934027 (E_RNA) where: Base-Base interactions energy: -29.295 where: short stacking energy: -29.495 Base-Backbone interact. energy: -1.233 local terms energy: -60.406256 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -93.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.996951 (E_RNA) where: Base-Base interactions energy: -47.785 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.181 local terms energy: -46.031275 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -0.087 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -83.879749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.879749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.879749 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -32.212 Base-Backbone interact. energy: -0.253 local terms energy: -51.414998 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -0.955 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -271.630235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.630235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.630235 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.336 local terms energy: -92.163635 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -23.603 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -244.288318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.288318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.288318 (E_RNA) where: Base-Base interactions energy: -159.441 where: short stacking energy: -87.016 Base-Backbone interact. energy: -0.004 local terms energy: -84.843623 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -226.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.814691 (E_RNA) where: Base-Base interactions energy: -144.469 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.204 local terms energy: -82.141985 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -190.680120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.680120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.680120 (E_RNA) where: Base-Base interactions energy: -108.370 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.222 local terms energy: -82.088953 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.945 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -184.248703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.248703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.248703 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -49.666 Base-Backbone interact. energy: -1.409 local terms energy: -59.665880 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -111.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.848804 (E_RNA) where: Base-Base interactions energy: -57.557 where: short stacking energy: -30.864 Base-Backbone interact. energy: 1.038 local terms energy: -55.329371 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -100.375162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.375162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.375162 (E_RNA) where: Base-Base interactions energy: -41.814 where: short stacking energy: -32.072 Base-Backbone interact. energy: 2.586 local terms energy: -61.147272 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -108.791690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.791690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.791690 (E_RNA) where: Base-Base interactions energy: -50.612 where: short stacking energy: -17.667 Base-Backbone interact. energy: -0.727 local terms energy: -57.452553 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.170 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -96.502389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.502389 (E_RNA) where: Base-Base interactions energy: -34.303 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.087 local terms energy: -62.111809 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -81.756546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.756546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.756546 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -25.984 Base-Backbone interact. energy: -0.106 local terms energy: -53.535066 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -272.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.254835 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.034 local terms energy: -98.192539 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -27.512 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -237.641847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.641847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.641847 (E_RNA) where: Base-Base interactions energy: -148.778 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.000 local terms energy: -88.863198 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -229.490330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.490330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.490330 (E_RNA) where: Base-Base interactions energy: -147.989 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.537 local terms energy: -80.964585 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -188.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.187435 (E_RNA) where: Base-Base interactions energy: -113.772 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.540 local terms energy: -73.874836 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -203.140672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.140672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140672 (E_RNA) where: Base-Base interactions energy: -122.032 where: short stacking energy: -61.004 Base-Backbone interact. energy: 0.814 local terms energy: -81.922912 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.923 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -116.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002780 (E_RNA) where: Base-Base interactions energy: -58.466 where: short stacking energy: -37.609 Base-Backbone interact. energy: 0.540 local terms energy: -58.076083 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -128.077545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077545 (E_RNA) where: Base-Base interactions energy: -65.786 where: short stacking energy: -37.565 Base-Backbone interact. energy: 0.412 local terms energy: -62.704161 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -98.942770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.942770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.942770 (E_RNA) where: Base-Base interactions energy: -27.635 where: short stacking energy: -27.635 Base-Backbone interact. energy: -1.195 local terms energy: -70.112854 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -9.423 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -102.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.343276 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -20.808 Base-Backbone interact. energy: -0.503 local terms energy: -53.897385 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -10.393 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -104.443465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.443465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.443465 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -44.090 Base-Backbone interact. energy: -0.762 local terms energy: -50.040325 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -263.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.010449 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.001 local terms energy: -94.786678 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -24.492 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -247.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.566220 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.031 local terms energy: -88.824157 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -231.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.924640 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.002 local terms energy: -85.859985 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -21.087 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -192.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.881787 (E_RNA) where: Base-Base interactions energy: -112.789 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.070 local terms energy: -80.022647 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -15.511 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -200.730831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.730831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.730831 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.432 local terms energy: -72.979596 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -6.343 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -123.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.830885 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -43.591 Base-Backbone interact. energy: -0.207 local terms energy: -66.061313 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -6.706 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -106.495429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.495429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495429 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -30.485 Base-Backbone interact. energy: 1.473 local terms energy: -62.247845 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -93.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.348906 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -29.712 Base-Backbone interact. energy: 0.195 local terms energy: -63.832367 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -88.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668626 (E_RNA) where: Base-Base interactions energy: -31.911 where: short stacking energy: -31.911 Base-Backbone interact. energy: -1.076 local terms energy: -55.681167 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -87.525736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.525736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.525736 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -25.663 Base-Backbone interact. energy: -0.175 local terms energy: -39.687709 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.814 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -269.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.059447 (E_RNA) where: Base-Base interactions energy: -173.431 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.107 local terms energy: -95.521555 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -248.054657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.054657 (E_RNA) where: Base-Base interactions energy: -168.935 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.076 local terms energy: -79.043295 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -222.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158516 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.003 local terms energy: -82.762263 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -18.709 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -193.193961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.193961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.193961 (E_RNA) where: Base-Base interactions energy: -114.622 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.173 local terms energy: -78.398423 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -184.803977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803977 (E_RNA) where: Base-Base interactions energy: -111.083 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.200 local terms energy: -73.520453 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -136.532921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.532921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532921 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -33.000 Base-Backbone interact. energy: -0.951 local terms energy: -69.636619 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -90.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.257524 (E_RNA) where: Base-Base interactions energy: -40.167 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.042 local terms energy: -50.048511 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.098 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -104.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758365 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.208 local terms energy: -60.462068 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -8.346 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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -84.598005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.598005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.598005 (E_RNA) where: Base-Base interactions energy: -28.874 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.029 local terms energy: -55.694529 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -92.496845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.496845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.496845 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -32.211 Base-Backbone interact. energy: -0.257 local terms energy: -59.413619 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -8.766 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -267.984139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984139 (E_RNA) where: Base-Base interactions energy: -169.889 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.008 local terms energy: -98.087214 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -241.072274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072274 (E_RNA) where: Base-Base interactions energy: -156.516 where: short stacking energy: -67.567 Base-Backbone interact. energy: -0.229 local terms energy: -84.327995 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.490 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -226.602224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.602224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.602224 (E_RNA) where: Base-Base interactions energy: -138.195 where: short stacking energy: -67.005 Base-Backbone interact. energy: 0.077 local terms energy: -88.483765 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -22.317 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -200.883490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.883490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.883490 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.047 local terms energy: -79.650052 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -17.118 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -181.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.539230 (E_RNA) where: Base-Base interactions energy: -108.275 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.090 local terms energy: -73.174611 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -112.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.328278 (E_RNA) where: Base-Base interactions energy: -48.269 where: short stacking energy: -46.043 Base-Backbone interact. energy: 0.139 local terms energy: -64.197892 where: bonds (distance) C4'-P energy: -6.564 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -112.741655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.741655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.741655 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -43.097 Base-Backbone interact. energy: 0.836 local terms energy: -70.481138 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -98.336032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.336032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336032 (E_RNA) where: Base-Base interactions energy: -37.567 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.540 local terms energy: -60.229044 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -100.741533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.741533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.741533 (E_RNA) where: Base-Base interactions energy: -45.325 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.150 local terms energy: -55.266197 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -88.672424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.672424 (E_RNA) where: Base-Base interactions energy: -35.189 where: short stacking energy: -21.312 Base-Backbone interact. energy: -0.254 local terms energy: -53.229611 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -242.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211206 (E_RNA) where: Base-Base interactions energy: -161.810 where: short stacking energy: -61.068 Base-Backbone interact. energy: 1.501 local terms energy: -81.902861 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -13.472 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -265.429996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429996 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.069 local terms energy: -100.123941 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -222.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.313170 (E_RNA) where: Base-Base interactions energy: -134.597 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.073 local terms energy: -87.642998 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -187.612394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.612394 (E_RNA) where: Base-Base interactions energy: -111.978 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.010 local terms energy: -75.625025 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -17.163 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -170.937697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.937697 (E_RNA) where: Base-Base interactions energy: -99.962 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.236 local terms energy: -70.739724 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -119.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.172044 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -35.930 Base-Backbone interact. energy: -0.065 local terms energy: -61.028724 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -10.817 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -119.968787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.968787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.968787 (E_RNA) where: Base-Base interactions energy: -46.238 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.024 local terms energy: -73.706223 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -9.551 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -108.431000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.431000 (E_RNA) where: Base-Base interactions energy: -42.789 where: short stacking energy: -23.325 Base-Backbone interact. energy: -0.208 local terms energy: -65.434161 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -95.426664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.426664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.426664 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -31.069 Base-Backbone interact. energy: 0.290 local terms energy: -58.629514 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -87.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.102423 (E_RNA) where: Base-Base interactions energy: -34.999 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.872 local terms energy: -51.232068 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -244.526195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.526195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.526195 (E_RNA) where: Base-Base interactions energy: -161.981 where: short stacking energy: -68.436 Base-Backbone interact. energy: -0.452 local terms energy: -82.093623 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -273.870619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.870619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870619 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -87.514 Base-Backbone interact. energy: -0.003 local terms energy: -90.530804 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -227.981361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.981361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.981361 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.023 local terms energy: -89.108268 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -171.160593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.160593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.160593 (E_RNA) where: Base-Base interactions energy: -95.347 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.087 local terms energy: -75.725979 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -198.326854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.326854 (E_RNA) where: Base-Base interactions energy: -123.847 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.013 local terms energy: -74.466469 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -16.521 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -103.051545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.051545 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -41.665 Base-Backbone interact. energy: 0.532 local terms energy: -61.918116 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -12.556 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -123.552959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.552959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.552959 (E_RNA) where: Base-Base interactions energy: -61.964 where: short stacking energy: -42.989 Base-Backbone interact. energy: -0.294 local terms energy: -61.295856 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -101.325766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.325766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.325766 (E_RNA) where: Base-Base interactions energy: -38.093 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.052 local terms energy: -63.180716 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -89.728397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728397 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -26.062 Base-Backbone interact. energy: 0.325 local terms energy: -52.438377 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -104.013588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.013588 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.138 local terms energy: -61.932170 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -8.090 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -272.447724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.447724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447724 (E_RNA) where: Base-Base interactions energy: -182.743 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.066 local terms energy: -89.639015 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -233.242800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242800 (E_RNA) where: Base-Base interactions energy: -144.423 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.401 local terms energy: -88.418599 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -16.263 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -217.898886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.898886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.898886 (E_RNA) where: Base-Base interactions energy: -132.360 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.035 local terms energy: -85.504532 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -10.711 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -184.621276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.621276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.621276 (E_RNA) where: Base-Base interactions energy: -107.076 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.024 local terms energy: -77.521726 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -16.850 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -203.780803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.780803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.780803 (E_RNA) where: Base-Base interactions energy: -121.888 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.251 local terms energy: -81.642316 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.167 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -124.558627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.558627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.558627 (E_RNA) where: Base-Base interactions energy: -49.405 where: short stacking energy: -48.968 Base-Backbone interact. energy: -0.120 local terms energy: -75.034392 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -102.526200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.526200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.526200 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.212 local terms energy: -53.756676 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -93.693475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.693475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.693475 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -23.945 Base-Backbone interact. energy: -0.215 local terms energy: -55.195502 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -0.207 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -103.266467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.266467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.266467 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.085 local terms energy: -54.766809 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -90.477336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.477336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.477336 (E_RNA) where: Base-Base interactions energy: -40.185 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.047 local terms energy: -50.245455 where: bonds (distance) C4'-P energy: -7.393 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -267.074991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074991 (E_RNA) where: Base-Base interactions energy: -173.081 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.615 local terms energy: -93.378384 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -237.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.033784 (E_RNA) where: Base-Base interactions energy: -146.523 where: short stacking energy: -78.630 Base-Backbone interact. energy: 0.425 local terms energy: -90.936017 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -222.398087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.398087 (E_RNA) where: Base-Base interactions energy: -143.636 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.341 local terms energy: -78.421637 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -15.102 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -200.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.558933 (E_RNA) where: Base-Base interactions energy: -123.209 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.006 local terms energy: -77.344582 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -167.306650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.306650 (E_RNA) where: Base-Base interactions energy: -96.419 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.017 local terms energy: -70.870784 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -120.867427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.867427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.867427 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.070 local terms energy: -69.473965 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -108.886146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.886146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.886146 (E_RNA) where: Base-Base interactions energy: -45.491 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.169 local terms energy: -63.225901 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -5.448 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: 43 Temperature: 1.250000 Total energy: -96.636213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.636213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.636213 (E_RNA) where: Base-Base interactions energy: -32.484 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.256 local terms energy: -63.896149 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -4.944 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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -96.311248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.311248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.311248 (E_RNA) where: Base-Base interactions energy: -34.386 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.061 local terms energy: -61.864283 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -109.503436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503436 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.256 local terms energy: -60.757787 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -269.796338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.796338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.796338 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.176 local terms energy: -91.712771 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -235.606759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.606759 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -77.849 Base-Backbone interact. energy: -0.009 local terms energy: -90.776143 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -23.147 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -210.376107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376107 (E_RNA) where: Base-Base interactions energy: -133.339 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.067 local terms energy: -76.969942 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -17.295 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -222.063610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.063610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.063610 (E_RNA) where: Base-Base interactions energy: -141.032 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.600 local terms energy: -80.432409 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -20.951 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -123.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.889237 (E_RNA) where: Base-Base interactions energy: -50.997 where: short stacking energy: -41.035 Base-Backbone interact. energy: 0.549 local terms energy: -73.441351 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -158.453576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.453576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.453576 (E_RNA) where: Base-Base interactions energy: -92.258 where: short stacking energy: -50.994 Base-Backbone interact. energy: -0.867 local terms energy: -65.329106 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -107.815528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.815528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.815528 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -35.144 Base-Backbone interact. energy: 0.943 local terms energy: -66.877164 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -5.363 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -99.468153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.468153 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.353 local terms energy: -61.946527 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -89.026291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.026291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.026291 (E_RNA) where: Base-Base interactions energy: -30.565 where: short stacking energy: -19.695 Base-Backbone interact. energy: 0.528 local terms energy: -58.989382 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -96.987752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.987752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.987752 (E_RNA) where: Base-Base interactions energy: -40.995 where: short stacking energy: -33.745 Base-Backbone interact. energy: 0.356 local terms energy: -56.348197 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -3.153 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -269.350407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.350407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.350407 (E_RNA) where: Base-Base interactions energy: -172.922 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.006 local terms energy: -96.422554 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -236.283213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.283213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283213 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.018 local terms energy: -90.141260 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -216.098735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.098735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.098735 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.068 local terms energy: -81.886235 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -228.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.293616 (E_RNA) where: Base-Base interactions energy: -145.445 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.068 local terms energy: -82.780315 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -130.803520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.803520 (E_RNA) where: Base-Base interactions energy: -55.105 where: short stacking energy: -55.105 Base-Backbone interact. energy: -0.005 local terms energy: -75.693134 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -157.480977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.480977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.480977 (E_RNA) where: Base-Base interactions energy: -75.984 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.320 local terms energy: -81.176796 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -11.724 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -96.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.850380 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -33.068 Base-Backbone interact. energy: -0.127 local terms energy: -61.351547 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -89.490693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.490693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.490693 (E_RNA) where: Base-Base interactions energy: -32.132 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.261 local terms energy: -57.098311 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -1.650 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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.271602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.271602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.271602 (E_RNA) where: Base-Base interactions energy: -42.372 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.087 local terms energy: -51.811997 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -7.649 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: 45 Temperature: 1.350000 Total energy: -77.973915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.973915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.973915 (E_RNA) where: Base-Base interactions energy: -29.967 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.504 local terms energy: -47.503511 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -273.162308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.162308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.162308 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -85.021 Base-Backbone interact. energy: 0.300 local terms energy: -96.543139 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -235.254980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.254980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.254980 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.373 local terms energy: -89.267896 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -238.760979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760979 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.436 local terms energy: -77.500894 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -15.369 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -198.304978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.304978 (E_RNA) where: Base-Base interactions energy: -120.393 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.445 local terms energy: -77.467544 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -12.235 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -136.001493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.001493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.001493 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -41.506 Base-Backbone interact. energy: 0.577 local terms energy: -73.794244 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -110.172514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172514 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.049 local terms energy: -65.156681 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -10.249 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -95.199509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.199509 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.420 local terms energy: -54.237752 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -104.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308614 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -22.990 Base-Backbone interact. energy: 1.420 local terms energy: -61.746928 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -100.513777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.513777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.513777 (E_RNA) where: Base-Base interactions energy: -49.903 where: short stacking energy: -34.363 Base-Backbone interact. energy: 0.745 local terms energy: -51.355440 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -83.457144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.457144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.457144 (E_RNA) where: Base-Base interactions energy: -24.171 where: short stacking energy: -11.154 Base-Backbone interact. energy: -0.331 local terms energy: -58.954534 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -274.377037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.377037 (E_RNA) where: Base-Base interactions energy: -179.714 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.098 local terms energy: -94.564968 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -26.836 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -235.195001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.195001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195001 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.159 local terms energy: -86.554597 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -237.687725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.687725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.687725 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.389 local terms energy: -72.681479 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -6.900 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -187.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.169484 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.012 local terms energy: -71.036482 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -157.715999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.715999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.715999 (E_RNA) where: Base-Base interactions energy: -80.012 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.101 local terms energy: -77.602971 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -14.296 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -123.796380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.796380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.796380 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.221 local terms energy: -64.908789 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -5.067 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -111.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.319785 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.005 local terms energy: -68.612435 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -11.186 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -94.969854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969854 (E_RNA) where: Base-Base interactions energy: -34.274 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.054 local terms energy: -60.642542 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -98.662214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.662214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.662214 (E_RNA) where: Base-Base interactions energy: -52.835 where: short stacking energy: -21.024 Base-Backbone interact. energy: -0.451 local terms energy: -45.375801 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -88.374133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.374133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.374133 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -25.014 Base-Backbone interact. energy: -0.212 local terms energy: -57.305104 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -11.423 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -275.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.406314 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -88.540 Base-Backbone interact. energy: 1.130 local terms energy: -94.278571 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -240.499607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.499607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.499607 (E_RNA) where: Base-Base interactions energy: -153.056 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.056 local terms energy: -87.387641 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -23.908 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -216.483100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.483100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.483100 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.106 local terms energy: -82.962083 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -203.178355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.178355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.178355 (E_RNA) where: Base-Base interactions energy: -132.237 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.909 local terms energy: -70.032020 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -12.924 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -134.231404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.231404 (E_RNA) where: Base-Base interactions energy: -59.238 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.055 local terms energy: -74.937997 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -12.939 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -161.132957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.132957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.132957 (E_RNA) where: Base-Base interactions energy: -90.902 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.113 local terms energy: -70.117666 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -114.114355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.114355 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.010 local terms energy: -67.604916 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.374 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -94.885690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.885690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.885690 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.114 local terms energy: -62.371098 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -91.216054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.216054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.216054 (E_RNA) where: Base-Base interactions energy: -27.052 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.238 local terms energy: -63.926028 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.015 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -95.122764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.122764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.122764 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -27.900 Base-Backbone interact. energy: -0.180 local terms energy: -54.181330 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -266.902960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.902960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.902960 (E_RNA) where: Base-Base interactions energy: -176.807 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.043 local terms energy: -90.052931 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.941 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -238.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.059460 (E_RNA) where: Base-Base interactions energy: -146.237 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.038 local terms energy: -91.784431 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -21.321 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: 49 Temperature: 1.000000 Total energy: -227.920312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.920312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.920312 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.017 local terms energy: -93.305205 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -188.817614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.817614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.817614 (E_RNA) where: Base-Base interactions energy: -114.684 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.691 local terms energy: -73.442575 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -11.025 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -128.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.722641 (E_RNA) where: Base-Base interactions energy: -57.816 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.066 local terms energy: -70.841143 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -132.723131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.723131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.723131 (E_RNA) where: Base-Base interactions energy: -66.224 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.770 local terms energy: -65.728792 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -115.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.322380 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.140 local terms energy: -65.735355 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -7.853 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -114.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.479289 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.038 local terms energy: -59.682966 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -95.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.353747 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.211 local terms energy: -59.773217 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.514810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514810 (E_RNA) where: Base-Base interactions energy: -30.814 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.032 local terms energy: -55.668846 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -3.833 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -275.661892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661892 (E_RNA) where: Base-Base interactions energy: -181.455 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.110 local terms energy: -94.097261 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -231.834082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834082 (E_RNA) where: Base-Base interactions energy: -147.389 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.059 local terms energy: -84.386051 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -21.580 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -222.700204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700204 (E_RNA) where: Base-Base interactions energy: -140.522 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.318 local terms energy: -81.860146 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.921 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -220.731370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.731370 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.022 local terms energy: -86.583620 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -119.391097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.391097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.391097 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.379 local terms energy: -68.445831 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -122.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.771617 (E_RNA) where: Base-Base interactions energy: -53.623 where: short stacking energy: -49.203 Base-Backbone interact. energy: -0.650 local terms energy: -68.498229 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -8.598 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: 50 Temperature: 1.200000 Total energy: -98.118387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.118387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.118387 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.134 local terms energy: -62.888598 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -4.763 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -101.695513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695513 (E_RNA) where: Base-Base interactions energy: -36.834 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.006 local terms energy: -64.854767 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -84.996271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.996271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.996271 (E_RNA) where: Base-Base interactions energy: -22.198 where: short stacking energy: -22.198 Base-Backbone interact. energy: 0.346 local terms energy: -63.144083 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -5.320 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -81.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.386614 (E_RNA) where: Base-Base interactions energy: -31.767 where: short stacking energy: -28.956 Base-Backbone interact. energy: -0.153 local terms energy: -49.466947 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -270.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057154 (E_RNA) where: Base-Base interactions energy: -173.992 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.082 local terms energy: -95.982681 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.096 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -222.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.839187 (E_RNA) where: Base-Base interactions energy: -139.276 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.412 local terms energy: -83.151533 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -221.794135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.794135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.794135 (E_RNA) where: Base-Base interactions energy: -143.979 where: short stacking energy: -72.798 Base-Backbone interact. energy: 1.872 local terms energy: -79.688010 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -211.016318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.016318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.016318 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -69.093 Base-Backbone interact. energy: 0.779 local terms energy: -81.418439 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -24.659 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -126.317101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.317101 (E_RNA) where: Base-Base interactions energy: -48.658 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.080 local terms energy: -77.579670 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -99.482361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.482361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.482361 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.147 local terms energy: -62.964878 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -116.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.855327 (E_RNA) where: Base-Base interactions energy: -49.688 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.221 local terms energy: -66.946389 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -12.397 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -89.414999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.414999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.414999 (E_RNA) where: Base-Base interactions energy: -26.252 where: short stacking energy: -18.438 Base-Backbone interact. energy: -0.261 local terms energy: -62.901962 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -84.690553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.690553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.690553 (E_RNA) where: Base-Base interactions energy: -25.850 where: short stacking energy: -26.586 Base-Backbone interact. energy: -0.941 local terms energy: -57.899614 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -94.830296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.830296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.830296 (E_RNA) where: Base-Base interactions energy: -46.109 where: short stacking energy: -31.498 Base-Backbone interact. energy: 0.810 local terms energy: -49.530982 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -273.462100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.462100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.462100 (E_RNA) where: Base-Base interactions energy: -174.976 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.015 local terms energy: -98.470871 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -28.763 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -229.562909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.562909 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.134 local terms energy: -79.475133 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -223.981230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981230 (E_RNA) where: Base-Base interactions energy: -138.288 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.091 local terms energy: -85.602371 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -215.111606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.111606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.111606 (E_RNA) where: Base-Base interactions energy: -127.367 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.061 local terms energy: -87.684043 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -142.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.519605 (E_RNA) where: Base-Base interactions energy: -69.064 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.071 local terms energy: -73.384785 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -113.971041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.971041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.971041 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -44.514 Base-Backbone interact. energy: -0.070 local terms energy: -70.489054 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -11.001 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -113.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.989600 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.148 local terms energy: -60.950178 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -95.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.774146 (E_RNA) where: Base-Base interactions energy: -38.331 where: short stacking energy: -33.056 Base-Backbone interact. energy: 1.320 local terms energy: -58.762342 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -83.178571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.178571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.178571 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -28.237 Base-Backbone interact. energy: 0.164 local terms energy: -53.778617 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.621 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -83.076965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.076965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.076965 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -29.180 Base-Backbone interact. energy: 0.742 local terms energy: -52.445431 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -272.940929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.940929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.940929 (E_RNA) where: Base-Base interactions energy: -175.012 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.016 local terms energy: -97.913104 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -27.461 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -231.050662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.050662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.050662 (E_RNA) where: Base-Base interactions energy: -144.986 where: short stacking energy: -76.687 Base-Backbone interact. energy: -0.081 local terms energy: -85.983546 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -21.096 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -235.923962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.923962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.923962 (E_RNA) where: Base-Base interactions energy: -159.632 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.393 local terms energy: -75.899379 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -218.000561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.000561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000561 (E_RNA) where: Base-Base interactions energy: -131.375 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.009 local terms energy: -86.616583 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -132.267625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267625 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -50.313 Base-Backbone interact. energy: -0.012 local terms energy: -81.942390 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -112.891270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.891270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.891270 (E_RNA) where: Base-Base interactions energy: -39.915 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.172 local terms energy: -72.804139 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -9.762 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -99.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.354043 (E_RNA) where: Base-Base interactions energy: -33.553 where: short stacking energy: -33.433 Base-Backbone interact. energy: 1.008 local terms energy: -66.809677 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -100.231109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231109 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -35.447 Base-Backbone interact. energy: 0.703 local terms energy: -52.927503 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.664106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664106 (E_RNA) where: Base-Base interactions energy: -42.305 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.108 local terms energy: -51.251555 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: 1.232 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -77.268121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.268121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.268121 (E_RNA) where: Base-Base interactions energy: -17.134 where: short stacking energy: -17.134 Base-Backbone interact. energy: 0.350 local terms energy: -60.484223 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.811 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -274.122987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.122987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122987 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.004 local terms energy: -97.700204 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -231.050383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.050383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.050383 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.031 local terms energy: -86.173216 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.688 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -224.149859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.149859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.149859 (E_RNA) where: Base-Base interactions energy: -149.872 where: short stacking energy: -65.767 Base-Backbone interact. energy: 0.900 local terms energy: -75.177748 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -16.507 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -189.813464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.813464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.813464 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.334 local terms energy: -80.889849 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -13.048 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -112.841729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.841729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.841729 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.204 local terms energy: -64.352733 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -121.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.537413 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.246 local terms energy: -69.483509 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -104.323369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.323369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323369 (E_RNA) where: Base-Base interactions energy: -52.383 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.631 local terms energy: -51.309787 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -105.166246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.166246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.166246 (E_RNA) where: Base-Base interactions energy: -40.798 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.221 local terms energy: -64.147349 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -10.215 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -90.968776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.968776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.968776 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -20.529 Base-Backbone interact. energy: -0.187 local terms energy: -60.153355 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -83.749242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.749242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.749242 (E_RNA) where: Base-Base interactions energy: -23.929 where: short stacking energy: -16.113 Base-Backbone interact. energy: -0.413 local terms energy: -59.407259 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.311 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -262.625179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.625179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.625179 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -80.690 Base-Backbone interact. energy: 0.089 local terms energy: -86.669484 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -24.223 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -226.821017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821017 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.363 local terms energy: -85.469320 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -220.325490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325490 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.049 local terms energy: -84.570404 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -202.605568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.605568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.605568 (E_RNA) where: Base-Base interactions energy: -120.348 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.422 local terms energy: -81.834830 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -15.256 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -120.938116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.938116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.938116 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -44.687 Base-Backbone interact. energy: 0.229 local terms energy: -71.257165 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -11.950 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -119.863029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863029 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.040 local terms energy: -67.897708 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -98.090775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.090775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.090775 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -15.192 Base-Backbone interact. energy: -0.086 local terms energy: -58.892701 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.235249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235249 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.152 local terms energy: -54.704741 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -7.319 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -98.680871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.680871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.680871 (E_RNA) where: Base-Base interactions energy: -47.235 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.087 local terms energy: -51.358186 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -93.165516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.165516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.165516 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -27.593 Base-Backbone interact. energy: -0.280 local terms energy: -62.528023 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -267.477965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.477965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.477965 (E_RNA) where: Base-Base interactions energy: -172.263 where: short stacking energy: -81.980 Base-Backbone interact. energy: 0.312 local terms energy: -95.527426 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -227.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.126751 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -65.834 Base-Backbone interact. energy: 0.506 local terms energy: -86.374877 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -194.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.366200 (E_RNA) where: Base-Base interactions energy: -105.701 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.070 local terms energy: -88.595037 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -16.899 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -220.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.239415 (E_RNA) where: Base-Base interactions energy: -138.315 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.032 local terms energy: -81.892509 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -132.094030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.094030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.094030 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -48.397 Base-Backbone interact. energy: -0.175 local terms energy: -72.002739 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -7.991 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: 56 Temperature: 1.150000 Total energy: -106.825867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.825867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.825867 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -41.864 Base-Backbone interact. energy: -0.254 local terms energy: -49.986622 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -104.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.662372 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -33.691 Base-Backbone interact. energy: -0.120 local terms energy: -68.567268 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -4.270 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -95.838612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838612 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.043 local terms energy: -60.451071 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -95.604053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.604053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.604053 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -37.667 Base-Backbone interact. energy: 0.039 local terms energy: -57.976616 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -99.901369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901369 (E_RNA) where: Base-Base interactions energy: -44.903 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.129 local terms energy: -54.870104 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -262.597993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.597993 (E_RNA) where: Base-Base interactions energy: -172.399 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.100 local terms energy: -90.099822 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -18.391 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -220.146004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146004 (E_RNA) where: Base-Base interactions energy: -142.649 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.075 local terms energy: -77.421826 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -191.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264982 (E_RNA) where: Base-Base interactions energy: -113.676 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.074 local terms energy: -77.514922 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -215.134158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.134158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.134158 (E_RNA) where: Base-Base interactions energy: -134.024 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.479 local terms energy: -80.631322 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -117.897153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.897153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.897153 (E_RNA) where: Base-Base interactions energy: -49.152 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.085 local terms energy: -68.660527 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -113.961298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.961298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.961298 (E_RNA) where: Base-Base interactions energy: -50.535 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.028 local terms energy: -63.398167 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -12.474 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -101.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.059328 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -25.389 Base-Backbone interact. energy: 1.475 local terms energy: -62.047282 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -93.954796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.954796 (E_RNA) where: Base-Base interactions energy: -35.921 where: short stacking energy: -23.120 Base-Backbone interact. energy: -0.254 local terms energy: -57.779709 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -92.398376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.398376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.398376 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.568 local terms energy: -60.455837 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.454149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.454149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.454149 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.168 local terms energy: -57.449579 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -273.334795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.334795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.334795 (E_RNA) where: Base-Base interactions energy: -178.992 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.549 local terms energy: -93.794116 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -209.412980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412980 (E_RNA) where: Base-Base interactions energy: -123.122 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.025 local terms energy: -86.265116 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -207.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.749505 (E_RNA) where: Base-Base interactions energy: -128.720 where: short stacking energy: -72.366 Base-Backbone interact. energy: -0.195 local terms energy: -78.834974 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -186.823668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.823668 (E_RNA) where: Base-Base interactions energy: -118.738 where: short stacking energy: -64.648 Base-Backbone interact. energy: 1.613 local terms energy: -69.699009 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -16.594 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -124.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.827114 (E_RNA) where: Base-Base interactions energy: -57.101 where: short stacking energy: -42.867 Base-Backbone interact. energy: -0.086 local terms energy: -67.639420 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -4.931 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: 58 Temperature: 1.150000 Total energy: -115.850625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.850625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.850625 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.124 local terms energy: -54.363759 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: -6.523 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -118.230048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230048 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.034 local terms energy: -76.843109 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -9.261 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.154827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.154827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.154827 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.061 local terms energy: -48.181858 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -88.586496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586496 (E_RNA) where: Base-Base interactions energy: -28.340 where: short stacking energy: -27.522 Base-Backbone interact. energy: 1.642 local terms energy: -61.889116 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -87.615512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.615512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.615512 (E_RNA) where: Base-Base interactions energy: -24.790 where: short stacking energy: -21.759 Base-Backbone interact. energy: 0.534 local terms energy: -63.360000 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -265.155657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.155657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.155657 (E_RNA) where: Base-Base interactions energy: -187.060 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.800 local terms energy: -77.295958 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -204.915062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.915062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.915062 (E_RNA) where: Base-Base interactions energy: -123.454 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.216 local terms energy: -81.244810 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -16.477 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -205.968228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.968228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.968228 (E_RNA) where: Base-Base interactions energy: -125.573 where: short stacking energy: -72.327 Base-Backbone interact. energy: -0.190 local terms energy: -80.205580 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -18.160 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: 59 Temperature: 1.050000 Total energy: -187.487975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.487975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.487975 (E_RNA) where: Base-Base interactions energy: -110.071 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.189 local terms energy: -77.228417 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -14.253 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -152.174220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.174220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.174220 (E_RNA) where: Base-Base interactions energy: -84.610 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.141 local terms energy: -67.424086 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -104.263133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.263133 (E_RNA) where: Base-Base interactions energy: -41.807 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.323 local terms energy: -62.133162 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -106.018031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.018031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.018031 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.011 local terms energy: -62.051622 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -7.133 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -101.414808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.414808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.414808 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.233 local terms energy: -57.458342 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -0.574 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: 59 Temperature: 1.300000 Total energy: -90.967609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.967609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.967609 (E_RNA) where: Base-Base interactions energy: -34.000 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.281 local terms energy: -56.686147 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -84.824637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.824637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.824637 (E_RNA) where: Base-Base interactions energy: -24.962 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.873 local terms energy: -58.989441 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -264.808055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.808055 (E_RNA) where: Base-Base interactions energy: -175.060 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.026 local terms energy: -89.722081 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -193.776432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.776432 (E_RNA) where: Base-Base interactions energy: -111.583 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.154 local terms energy: -82.039563 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -14.092 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -201.857500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857500 (E_RNA) where: Base-Base interactions energy: -122.106 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.275 local terms energy: -79.477398 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.527 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -216.780436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.780436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.780436 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -70.413 Base-Backbone interact. energy: 0.346 local terms energy: -86.909146 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -128.204097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.204097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.204097 (E_RNA) where: Base-Base interactions energy: -59.182 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.210 local terms energy: -68.811700 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -115.238089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.238089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.238089 (E_RNA) where: Base-Base interactions energy: -57.591 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.164 local terms energy: -57.483472 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -5.875 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -110.515768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.515768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.515768 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -41.705 Base-Backbone interact. energy: -0.180 local terms energy: -68.325363 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -110.104437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.104437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.104437 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -36.111 Base-Backbone interact. energy: 0.299 local terms energy: -55.923364 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -96.138798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.138798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.138798 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.007 local terms energy: -60.205013 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -11.064 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: 60 Temperature: 1.350000 Total energy: -85.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.057477 (E_RNA) where: Base-Base interactions energy: -24.399 where: short stacking energy: -18.890 Base-Backbone interact. energy: -0.470 local terms energy: -60.189428 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -261.522027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.522027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.522027 (E_RNA) where: Base-Base interactions energy: -176.229 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.104 local terms energy: -85.189077 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -223.168388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168388 (E_RNA) where: Base-Base interactions energy: -140.189 where: short stacking energy: -70.558 Base-Backbone interact. energy: -0.004 local terms energy: -82.975394 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -188.962241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.962241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.962241 (E_RNA) where: Base-Base interactions energy: -116.736 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.040 local terms energy: -72.186184 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.235 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -213.895839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.895839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895839 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.052 local terms energy: -81.528402 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -13.253 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -146.640410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.640410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.640410 (E_RNA) where: Base-Base interactions energy: -73.015 where: short stacking energy: -57.867 Base-Backbone interact. energy: 0.792 local terms energy: -74.418172 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.408 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -116.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.656359 (E_RNA) where: Base-Base interactions energy: -48.721 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.421 local terms energy: -67.515009 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641036 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.446 local terms energy: -56.728879 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -102.685551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.685551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685551 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -35.211 Base-Backbone interact. energy: 1.100 local terms energy: -63.377644 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -106.203488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.203488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.203488 (E_RNA) where: Base-Base interactions energy: -51.749 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.130 local terms energy: -54.325452 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -96.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.436230 (E_RNA) where: Base-Base interactions energy: -42.590 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.196 local terms energy: -53.649962 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -269.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.376076 (E_RNA) where: Base-Base interactions energy: -179.070 where: short stacking energy: -79.143 Base-Backbone interact. energy: 0.379 local terms energy: -90.685484 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -226.642634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.642634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.642634 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.011 local terms energy: -88.019334 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -204.479263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.479263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.479263 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.115 local terms energy: -80.542541 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -211.662893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.662893 (E_RNA) where: Base-Base interactions energy: -129.516 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.103 local terms energy: -82.044204 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -17.369 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -113.539777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.539777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.539777 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.338 local terms energy: -68.945176 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -9.511 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -107.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996408 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -35.797 Base-Backbone interact. energy: 0.852 local terms energy: -66.743227 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -8.717 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -103.797922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.797922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.797922 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -29.139 Base-Backbone interact. energy: 2.593 local terms energy: -63.354916 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -6.430 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -98.814271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.814271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.814271 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.464 local terms energy: -61.043497 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -95.438517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438517 (E_RNA) where: Base-Base interactions energy: -34.442 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.026 local terms energy: -60.970733 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -92.444267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.444267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.444267 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.111 local terms energy: -53.816357 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -266.399404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399404 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.009 local terms energy: -86.242595 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -23.606 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -212.151384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.151384 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.066 local terms energy: -84.907174 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -214.286282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.286282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.286282 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -69.808 Base-Backbone interact. energy: 1.062 local terms energy: -85.863182 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -224.240847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.240847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.240847 (E_RNA) where: Base-Base interactions energy: -142.178 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.002 local terms energy: -82.060935 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -120.148524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.148524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.148524 (E_RNA) where: Base-Base interactions energy: -64.263 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.330 local terms energy: -55.554974 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -108.810032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.810032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.810032 (E_RNA) where: Base-Base interactions energy: -50.110 where: short stacking energy: -26.661 Base-Backbone interact. energy: 3.208 local terms energy: -61.907534 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -104.123217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.123217 (E_RNA) where: Base-Base interactions energy: -47.214 where: short stacking energy: -37.612 Base-Backbone interact. energy: 1.910 local terms energy: -58.819246 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -106.455798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455798 (E_RNA) where: Base-Base interactions energy: -40.311 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.095 local terms energy: -66.049268 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -93.683829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683829 (E_RNA) where: Base-Base interactions energy: -28.694 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.372 local terms energy: -64.618375 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -6.607 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -84.435503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.435503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.435503 (E_RNA) where: Base-Base interactions energy: -26.970 where: short stacking energy: -21.661 Base-Backbone interact. energy: -0.319 local terms energy: -57.146456 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -268.872117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.872117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.872117 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.016 local terms energy: -93.954924 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -199.121459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.121459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.121459 (E_RNA) where: Base-Base interactions energy: -127.938 where: short stacking energy: -70.121 Base-Backbone interact. energy: -0.062 local terms energy: -71.121972 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -226.160041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.160041 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.307 local terms energy: -77.129531 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -23.922 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -218.722473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722473 (E_RNA) where: Base-Base interactions energy: -132.790 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.051 local terms energy: -85.881458 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -138.368689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.368689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.368689 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.596 local terms energy: -72.493576 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -108.049524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049524 (E_RNA) where: Base-Base interactions energy: -34.583 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.690 local terms energy: -72.776544 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -107.682200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.682200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.682200 (E_RNA) where: Base-Base interactions energy: -58.424 where: short stacking energy: -38.614 Base-Backbone interact. energy: -0.943 local terms energy: -48.314632 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -95.133535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.133535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.133535 (E_RNA) where: Base-Base interactions energy: -39.769 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.865 local terms energy: -54.499520 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -90.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.299903 (E_RNA) where: Base-Base interactions energy: -23.574 where: short stacking energy: -23.574 Base-Backbone interact. energy: -0.046 local terms energy: -66.680054 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -85.045506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.045506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.045506 (E_RNA) where: Base-Base interactions energy: -27.863 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.205 local terms energy: -56.976858 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -267.879044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.879044 (E_RNA) where: Base-Base interactions energy: -180.028 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.054 local terms energy: -87.797341 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -24.465 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -249.084083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.084083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.084083 (E_RNA) where: Base-Base interactions energy: -162.098 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.083 local terms energy: -86.902737 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -196.514023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.514023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.514023 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -62.454 Base-Backbone interact. energy: 0.204 local terms energy: -78.729676 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -222.188689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.188689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.188689 (E_RNA) where: Base-Base interactions energy: -139.086 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.035 local terms energy: -83.067732 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -18.279 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -136.083472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.083472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.083472 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.193 local terms energy: -79.923324 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -112.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.179178 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.133 local terms energy: -68.145336 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -122.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.767366 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.102 local terms energy: -61.632585 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.373 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -96.168983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.168983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.168983 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.095 local terms energy: -55.121330 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -90.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.755156 (E_RNA) where: Base-Base interactions energy: -44.865 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.114 local terms energy: -45.776403 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -81.051578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.051578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.051578 (E_RNA) where: Base-Base interactions energy: -32.749 where: short stacking energy: -26.897 Base-Backbone interact. energy: 1.474 local terms energy: -49.776094 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -270.788778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.788778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.788778 (E_RNA) where: Base-Base interactions energy: -175.726 where: short stacking energy: -88.593 Base-Backbone interact. energy: 0.132 local terms energy: -95.194549 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -249.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.131207 (E_RNA) where: Base-Base interactions energy: -153.867 where: short stacking energy: -89.174 Base-Backbone interact. energy: 0.252 local terms energy: -95.516149 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -200.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.117832 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.009 local terms energy: -86.197390 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -197.330980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.330980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.330980 (E_RNA) where: Base-Base interactions energy: -121.237 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.119 local terms energy: -75.974981 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -16.208 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: 66 Temperature: 1.100000 Total energy: -127.667807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.667807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.667807 (E_RNA) where: Base-Base interactions energy: -56.301 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.311 local terms energy: -71.056113 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -10.058 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -106.305775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.305775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.305775 (E_RNA) where: Base-Base interactions energy: -38.681 where: short stacking energy: -37.521 Base-Backbone interact. energy: -0.198 local terms energy: -67.426945 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -114.429856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.429856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.429856 (E_RNA) where: Base-Base interactions energy: -57.045 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.267 local terms energy: -57.117609 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -113.170584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.170584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.170584 (E_RNA) where: Base-Base interactions energy: -55.307 where: short stacking energy: -33.247 Base-Backbone interact. energy: -0.201 local terms energy: -57.662486 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -87.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407269 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -37.571 Base-Backbone interact. energy: -0.150 local terms energy: -49.344201 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -96.290357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.290357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.290357 (E_RNA) where: Base-Base interactions energy: -32.617 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.149 local terms energy: -63.524160 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -270.567590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.567590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.567590 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.068 local terms energy: -93.845559 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -245.635345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.635345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.635345 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -85.802 Base-Backbone interact. energy: 1.892 local terms energy: -92.079094 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -199.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.165761 (E_RNA) where: Base-Base interactions energy: -116.174 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.086 local terms energy: -82.905252 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -22.383 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: 67 Temperature: 1.050000 Total energy: -195.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.621857 (E_RNA) where: Base-Base interactions energy: -115.658 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.058 local terms energy: -79.905191 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -16.499 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -143.758640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.758640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.758640 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.216 local terms energy: -62.979808 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -131.026390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.026390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.026390 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.229 local terms energy: -68.469311 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -112.808936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808936 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.083 local terms energy: -57.766828 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -110.843037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.843037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.843037 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.236 local terms energy: -65.621749 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -10.464 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -92.454872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.454872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.454872 (E_RNA) where: Base-Base interactions energy: -31.362 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.366 local terms energy: -60.726915 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -82.974143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.974143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.974143 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -33.451 Base-Backbone interact. energy: 2.156 local terms energy: -51.678941 where: bonds (distance) C4'-P energy: -4.801 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -273.289866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.289866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289866 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.029 local terms energy: -96.602439 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -246.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602539 (E_RNA) where: Base-Base interactions energy: -158.242 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.057 local terms energy: -88.303695 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -205.255502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.255502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.255502 (E_RNA) where: Base-Base interactions energy: -130.126 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.151 local terms energy: -74.978204 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -196.249184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.249184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.249184 (E_RNA) where: Base-Base interactions energy: -115.353 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.138 local terms energy: -80.758161 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -138.779280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.779280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.779280 (E_RNA) where: Base-Base interactions energy: -64.628 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.744 local terms energy: -73.407944 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -8.819 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -121.087037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.087037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.087037 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.232 local terms energy: -58.691262 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -135.109542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.109542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.109542 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.020 local terms energy: -66.504383 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -95.549425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.549425 (E_RNA) where: Base-Base interactions energy: -32.686 where: short stacking energy: -31.569 Base-Backbone interact. energy: 0.354 local terms energy: -63.217109 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -102.808115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.808115 (E_RNA) where: Base-Base interactions energy: -56.510 where: short stacking energy: -35.689 Base-Backbone interact. energy: 0.995 local terms energy: -47.292940 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -95.912293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.912293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.912293 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.361 local terms energy: -60.256584 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.008 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -268.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.832987 (E_RNA) where: Base-Base interactions energy: -174.227 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.000 local terms energy: -94.605850 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -224.151397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.151397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151397 (E_RNA) where: Base-Base interactions energy: -137.579 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.069 local terms energy: -86.502491 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -232.125026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.125026 (E_RNA) where: Base-Base interactions energy: -142.184 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.052 local terms energy: -89.888921 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -182.305258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.305258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.305258 (E_RNA) where: Base-Base interactions energy: -108.469 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.874 local terms energy: -72.962205 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -132.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.890482 (E_RNA) where: Base-Base interactions energy: -62.390 where: short stacking energy: -39.907 Base-Backbone interact. energy: -0.130 local terms energy: -70.370895 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -135.837015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.837015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.837015 (E_RNA) where: Base-Base interactions energy: -76.634 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.145 local terms energy: -59.058281 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -105.291257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.291257 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.261 local terms energy: -56.534763 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -87.098942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.098942 (E_RNA) where: Base-Base interactions energy: -32.419 where: short stacking energy: -32.419 Base-Backbone interact. energy: -0.109 local terms energy: -54.570707 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -96.508172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.508172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.508172 (E_RNA) where: Base-Base interactions energy: -44.347 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.134 local terms energy: -52.027723 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -82.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.079982 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -29.350 Base-Backbone interact. energy: 0.334 local terms energy: -49.869385 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.046 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -266.868981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.868981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.868981 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.043 local terms energy: -90.196184 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.922 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: 70 Temperature: 0.950000 Total energy: -232.187361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187361 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -74.199 Base-Backbone interact. energy: 0.595 local terms energy: -87.522557 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -20.407 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -189.758536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.758536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.758536 (E_RNA) where: Base-Base interactions energy: -108.777 where: short stacking energy: -62.555 Base-Backbone interact. energy: 0.342 local terms energy: -81.324254 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -12.712 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -223.238569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.238569 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.073 local terms energy: -87.032035 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -20.944 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -148.704794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.704794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.704794 (E_RNA) where: Base-Base interactions energy: -78.830 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.248 local terms energy: -69.626974 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -121.068693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.068693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.068693 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.152 local terms energy: -64.850513 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -9.463 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -102.241946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241946 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.283 local terms energy: -71.445487 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.064 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -102.164287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.164287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.164287 (E_RNA) where: Base-Base interactions energy: -41.448 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.401 local terms energy: -60.315799 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -102.481509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.481509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.481509 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -47.377 Base-Backbone interact. energy: 0.374 local terms energy: -53.595502 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -7.169 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -87.929913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.929913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.929913 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.445 local terms energy: -52.883169 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -270.387652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.387652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.387652 (E_RNA) where: Base-Base interactions energy: -183.407 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.015 local terms energy: -86.965559 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -226.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309389 (E_RNA) where: Base-Base interactions energy: -141.710 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.171 local terms energy: -84.428994 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -191.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.684843 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.198 local terms energy: -80.397374 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -222.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.187847 (E_RNA) where: Base-Base interactions energy: -135.856 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.996 local terms energy: -85.336562 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.565 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: 71 Temperature: 1.100000 Total energy: -135.704356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.704356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.704356 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.141 local terms energy: -66.133217 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -94.304352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.304352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.304352 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.055 local terms energy: -59.115693 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -104.185394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.185394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.185394 (E_RNA) where: Base-Base interactions energy: -31.413 where: short stacking energy: -31.413 Base-Backbone interact. energy: -0.032 local terms energy: -72.739780 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -108.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758319 (E_RNA) where: Base-Base interactions energy: -49.456 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.164 local terms energy: -59.137779 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -8.961 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -8.718 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -93.315783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.315783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.315783 (E_RNA) where: Base-Base interactions energy: -45.251 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.057 local terms energy: -48.006954 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -0.749 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: 71 Temperature: 1.350000 Total energy: -85.322037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.322037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.322037 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.114 local terms energy: -55.189774 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -235.212515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.212515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.212515 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.429 local terms energy: -87.201177 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -271.758086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.758086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.758086 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.081 local terms energy: -87.790554 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.256 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -212.674406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.674406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674406 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.142 local terms energy: -76.981047 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -173.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.286714 (E_RNA) where: Base-Base interactions energy: -100.270 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.107 local terms energy: -72.909263 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -123.087740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.087740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.087740 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.077 local terms energy: -68.452695 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -115.310937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.310937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.310937 (E_RNA) where: Base-Base interactions energy: -57.830 where: short stacking energy: -42.433 Base-Backbone interact. energy: 0.081 local terms energy: -57.561121 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -13.482 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -102.166606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.166606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.166606 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -46.077 Base-Backbone interact. energy: 0.348 local terms energy: -56.436843 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -100.456179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456179 (E_RNA) where: Base-Base interactions energy: -38.073 where: short stacking energy: -38.073 Base-Backbone interact. energy: -0.044 local terms energy: -62.339598 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -5.173 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -101.776822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.776822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.776822 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.429 local terms energy: -59.121630 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -101.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.199878 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -38.312 Base-Backbone interact. energy: 0.368 local terms energy: -56.237996 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -4.712 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -243.468199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.468199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.468199 (E_RNA) where: Base-Base interactions energy: -152.893 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.019 local terms energy: -90.556204 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -27.483 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -261.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686551 (E_RNA) where: Base-Base interactions energy: -173.342 where: short stacking energy: -82.114 Base-Backbone interact. energy: -0.016 local terms energy: -88.328412 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -210.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.987718 (E_RNA) where: Base-Base interactions energy: -129.698 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.121 local terms energy: -81.168587 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -16.221 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -195.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.752597 (E_RNA) where: Base-Base interactions energy: -118.937 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.784 local terms energy: -76.032248 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -128.767568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.767568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.767568 (E_RNA) where: Base-Base interactions energy: -64.943 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.033 local terms energy: -63.790900 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -110.443593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.443593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.443593 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.173 local terms energy: -65.188490 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -115.039784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.039784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.039784 (E_RNA) where: Base-Base interactions energy: -48.820 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.554 local terms energy: -65.665749 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -95.722768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.722768 (E_RNA) where: Base-Base interactions energy: -34.281 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.405 local terms energy: -61.036694 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -99.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266963 (E_RNA) where: Base-Base interactions energy: -38.434 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.208 local terms energy: -60.624629 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.794 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -91.220313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.220313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.220313 (E_RNA) where: Base-Base interactions energy: -29.927 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.130 local terms energy: -61.163943 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -3.602 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -269.479513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479513 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.007 local terms energy: -97.346902 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -239.210586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210586 (E_RNA) where: Base-Base interactions energy: -146.667 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.001 local terms energy: -92.543248 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -26.328 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -215.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.395679 (E_RNA) where: Base-Base interactions energy: -123.871 where: short stacking energy: -68.799 Base-Backbone interact. energy: -0.001 local terms energy: -91.523804 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -198.721363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.721363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.721363 (E_RNA) where: Base-Base interactions energy: -123.705 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.181 local terms energy: -74.834500 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -121.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.097605 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.130 local terms energy: -70.476805 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -8.192 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -120.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.089072 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -42.768 Base-Backbone interact. energy: -1.561 local terms energy: -70.806778 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.723 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -93.405574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405574 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -18.008 Base-Backbone interact. energy: -0.274 local terms energy: -49.349436 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -96.374048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.374048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374048 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.336 local terms energy: -49.755168 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -1.646 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -86.858553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858553 (E_RNA) where: Base-Base interactions energy: -28.447 where: short stacking energy: -25.704 Base-Backbone interact. energy: 5.019 local terms energy: -63.430957 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -91.266192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.266192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.266192 (E_RNA) where: Base-Base interactions energy: -35.519 where: short stacking energy: -35.519 Base-Backbone interact. energy: -0.142 local terms energy: -55.604913 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -9.041 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -273.576833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.576833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576833 (E_RNA) where: Base-Base interactions energy: -176.376 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.036 local terms energy: -97.165187 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -209.369067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369067 (E_RNA) where: Base-Base interactions energy: -126.142 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.221 local terms energy: -83.005973 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -230.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159003 (E_RNA) where: Base-Base interactions energy: -147.276 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.004 local terms energy: -82.878711 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -20.186 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -178.701063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.701063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.701063 (E_RNA) where: Base-Base interactions energy: -98.876 where: short stacking energy: -52.588 Base-Backbone interact. energy: -1.083 local terms energy: -78.741909 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -125.593048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.593048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.593048 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -41.270 Base-Backbone interact. energy: -0.115 local terms energy: -66.612243 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -114.973933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973933 (E_RNA) where: Base-Base interactions energy: -60.719 where: short stacking energy: -29.748 Base-Backbone interact. energy: -0.663 local terms energy: -53.591915 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -112.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.464365 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -34.112 Base-Backbone interact. energy: 0.340 local terms energy: -66.729450 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -122.952508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.952508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.952508 (E_RNA) where: Base-Base interactions energy: -73.889 where: short stacking energy: -42.737 Base-Backbone interact. energy: 0.104 local terms energy: -49.167256 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -1.955 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -91.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.309619 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -37.901 Base-Backbone interact. energy: 1.952 local terms energy: -52.376756 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -88.398325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.398325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.398325 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.217 local terms energy: -48.307763 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -4.468 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -262.743280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.743280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.743280 (E_RNA) where: Base-Base interactions energy: -176.904 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.166 local terms energy: -85.673056 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -216.299287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.299287 (E_RNA) where: Base-Base interactions energy: -134.030 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.004 local terms energy: -82.265681 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -17.388 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: 76 Temperature: 1.000000 Total energy: -225.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.342964 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.089 local terms energy: -85.691916 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -174.072719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.072719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.072719 (E_RNA) where: Base-Base interactions energy: -104.784 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.245 local terms energy: -69.043395 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -121.958223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.958223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.958223 (E_RNA) where: Base-Base interactions energy: -50.333 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.099 local terms energy: -71.526502 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -111.932199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932199 (E_RNA) where: Base-Base interactions energy: -57.318 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.129 local terms energy: -54.485194 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -139.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.837050 (E_RNA) where: Base-Base interactions energy: -80.462 where: short stacking energy: -41.532 Base-Backbone interact. energy: 1.215 local terms energy: -60.590107 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -108.276325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.276325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.276325 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -35.641 Base-Backbone interact. energy: -1.623 local terms energy: -57.189480 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -98.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.858340 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -41.466 Base-Backbone interact. energy: -0.162 local terms energy: -44.388348 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -87.174464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.174464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.174464 (E_RNA) where: Base-Base interactions energy: -33.114 where: short stacking energy: -26.314 Base-Backbone interact. energy: 0.823 local terms energy: -54.883411 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -3.856 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -268.077333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.077333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077333 (E_RNA) where: Base-Base interactions energy: -172.745 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.014 local terms energy: -95.318118 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -237.867120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.867120 (E_RNA) where: Base-Base interactions energy: -143.659 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.616 local terms energy: -93.592865 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -24.006 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -222.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380142 (E_RNA) where: Base-Base interactions energy: -132.643 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.241 local terms energy: -89.495837 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -166.895245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.895245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.895245 (E_RNA) where: Base-Base interactions energy: -103.840 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.023 local terms energy: -63.032533 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -150.908336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.908336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.908336 (E_RNA) where: Base-Base interactions energy: -72.828 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.185 local terms energy: -77.894602 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.291 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -121.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.638850 (E_RNA) where: Base-Base interactions energy: -53.993 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.056 local terms energy: -67.589878 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -103.507934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.507934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.507934 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -40.723 Base-Backbone interact. energy: 0.996 local terms energy: -62.239811 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.994 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -100.284663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284663 (E_RNA) where: Base-Base interactions energy: -47.308 where: short stacking energy: -40.375 Base-Backbone interact. energy: 0.969 local terms energy: -53.945693 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -98.628865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.628865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.628865 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.897 local terms energy: -57.302047 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -78.718482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.718482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.718482 (E_RNA) where: Base-Base interactions energy: -25.567 where: short stacking energy: -25.567 Base-Backbone interact. energy: -0.355 local terms energy: -52.796372 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -269.972748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972748 (E_RNA) where: Base-Base interactions energy: -177.957 where: short stacking energy: -86.278 Base-Backbone interact. energy: 0.220 local terms energy: -92.235934 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.581 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -230.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.830040 (E_RNA) where: Base-Base interactions energy: -139.116 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.363 local terms energy: -91.351333 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -239.501885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.501885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501885 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.006 local terms energy: -90.280809 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -150.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.242980 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -44.251 Base-Backbone interact. energy: -1.162 local terms energy: -74.996906 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -12.369 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -129.639847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.639847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.639847 (E_RNA) where: Base-Base interactions energy: -64.373 where: short stacking energy: -35.946 Base-Backbone interact. energy: -1.202 local terms energy: -64.064668 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -7.097 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -114.785893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785893 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -38.814 Base-Backbone interact. energy: -1.040 local terms energy: -69.075505 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -13.268 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -129.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.688912 (E_RNA) where: Base-Base interactions energy: -59.037 where: short stacking energy: -43.527 Base-Backbone interact. energy: -0.103 local terms energy: -70.548729 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -8.269 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -112.087153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.087153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.087153 (E_RNA) where: Base-Base interactions energy: -54.309 where: short stacking energy: -33.035 Base-Backbone interact. energy: 0.130 local terms energy: -57.908210 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -7.331 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -94.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878536 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.163 local terms energy: -58.206201 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.500 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -94.083720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.083720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.083720 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.231 local terms energy: -59.594600 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -274.143564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143564 (E_RNA) where: Base-Base interactions energy: -183.605 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.007 local terms energy: -90.531992 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -27.309 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -224.287571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.287571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287571 (E_RNA) where: Base-Base interactions energy: -145.114 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.030 local terms energy: -79.143222 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -18.028 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -221.916881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.916881 (E_RNA) where: Base-Base interactions energy: -139.944 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.065 local terms energy: -81.907064 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -174.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.110355 (E_RNA) where: Base-Base interactions energy: -100.835 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.096 local terms energy: -73.179714 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -119.918489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918489 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.098 local terms energy: -59.668122 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -100.945877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.945877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945877 (E_RNA) where: Base-Base interactions energy: -32.118 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.160 local terms energy: -68.667869 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -100.587772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.587772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.587772 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -29.412 Base-Backbone interact. energy: -1.012 local terms energy: -57.563280 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -99.617409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.617409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.617409 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -27.269 Base-Backbone interact. energy: -0.326 local terms energy: -61.748454 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -101.823255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.823255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.823255 (E_RNA) where: Base-Base interactions energy: -37.699 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.106 local terms energy: -64.017694 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -82.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.040144 (E_RNA) where: Base-Base interactions energy: -28.077 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.146 local terms energy: -53.817889 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -264.914076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.914076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.914076 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.007 local terms energy: -94.123897 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -246.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616146 (E_RNA) where: Base-Base interactions energy: -158.337 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.805 local terms energy: -87.474912 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -18.676 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -226.583481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583481 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.054 local terms energy: -84.348643 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -185.867528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.867528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.867528 (E_RNA) where: Base-Base interactions energy: -109.885 where: short stacking energy: -57.731 Base-Backbone interact. energy: 0.465 local terms energy: -76.447071 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -12.006 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -121.433083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433083 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.126 local terms energy: -73.597658 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -108.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511290 (E_RNA) where: Base-Base interactions energy: -46.652 where: short stacking energy: -43.086 Base-Backbone interact. energy: -0.103 local terms energy: -61.757107 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -102.867985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867985 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.131 local terms energy: -57.422318 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -111.683727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.683727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.683727 (E_RNA) where: Base-Base interactions energy: -57.379 where: short stacking energy: -33.364 Base-Backbone interact. energy: -0.184 local terms energy: -54.120344 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -85.845399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.845399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.845399 (E_RNA) where: Base-Base interactions energy: -31.750 where: short stacking energy: -31.706 Base-Backbone interact. energy: -0.151 local terms energy: -53.944766 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -86.523780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.523780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.523780 (E_RNA) where: Base-Base interactions energy: -28.158 where: short stacking energy: -28.158 Base-Backbone interact. energy: -0.086 local terms energy: -58.280230 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -269.732079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.732079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.732079 (E_RNA) where: Base-Base interactions energy: -178.828 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.033 local terms energy: -90.871063 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -27.065 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -237.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.840023 (E_RNA) where: Base-Base interactions energy: -146.530 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.179 local terms energy: -91.131719 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -24.112 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -233.074604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.074604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.074604 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.239 local terms energy: -83.225766 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -25.703 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -179.351851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.351851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.351851 (E_RNA) where: Base-Base interactions energy: -103.967 where: short stacking energy: -60.036 Base-Backbone interact. energy: -0.881 local terms energy: -74.503879 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -115.421235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.421235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.421235 (E_RNA) where: Base-Base interactions energy: -48.888 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.176 local terms energy: -66.357009 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -6.684 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -115.410152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.410152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.410152 (E_RNA) where: Base-Base interactions energy: -49.079 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.230 local terms energy: -66.101772 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -93.024163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.024163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.024163 (E_RNA) where: Base-Base interactions energy: -39.624 where: short stacking energy: -39.137 Base-Backbone interact. energy: -0.196 local terms energy: -53.204665 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -95.622891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622891 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -29.125 Base-Backbone interact. energy: 0.372 local terms energy: -55.181972 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -95.171163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171163 (E_RNA) where: Base-Base interactions energy: -42.037 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.823 local terms energy: -52.310526 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -88.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.494006 (E_RNA) where: Base-Base interactions energy: -34.714 where: short stacking energy: -21.022 Base-Backbone interact. energy: -0.178 local terms energy: -53.601705 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -268.655682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.655682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655682 (E_RNA) where: Base-Base interactions energy: -174.941 where: short stacking energy: -79.179 Base-Backbone interact. energy: 0.129 local terms energy: -93.843761 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -24.573 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -239.265409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.265409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.265409 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.045 local terms energy: -90.639342 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -23.687 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -226.339016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.339016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.339016 (E_RNA) where: Base-Base interactions energy: -143.551 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.214 local terms energy: -82.574329 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -16.786 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -179.657641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.657641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.657641 (E_RNA) where: Base-Base interactions energy: -101.692 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.802 local terms energy: -77.164129 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -128.504325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.504325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.504325 (E_RNA) where: Base-Base interactions energy: -52.813 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.039 local terms energy: -75.652816 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -14.697 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -114.673211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.673211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.673211 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.306 local terms energy: -68.653911 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -97.285477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.285477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.285477 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -38.349 Base-Backbone interact. energy: -0.265 local terms energy: -58.671227 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -9.309 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -94.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.230592 (E_RNA) where: Base-Base interactions energy: -33.576 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.164 local terms energy: -60.490336 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -91.090932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.090932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.090932 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -17.488 Base-Backbone interact. energy: -0.017 local terms energy: -49.675063 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -101.133840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.133840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.133840 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.078 local terms energy: -67.394141 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -276.150002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.150002 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.024 local terms energy: -92.979291 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -27.004 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -238.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.179701 (E_RNA) where: Base-Base interactions energy: -149.542 where: short stacking energy: -73.578 Base-Backbone interact. energy: 0.038 local terms energy: -88.675649 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.696 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -214.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.690288 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.447 local terms energy: -79.919476 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -176.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.384035 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.070 local terms energy: -63.082492 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -12.951 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -125.769886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.769886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.769886 (E_RNA) where: Base-Base interactions energy: -57.110 where: short stacking energy: -53.569 Base-Backbone interact. energy: 0.465 local terms energy: -69.125544 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -12.708 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -111.718750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.718750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.718750 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.177 local terms energy: -62.065723 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -107.746538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746538 (E_RNA) where: Base-Base interactions energy: -45.907 where: short stacking energy: -31.624 Base-Backbone interact. energy: -0.236 local terms energy: -61.603724 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -97.423160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.423160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.423160 (E_RNA) where: Base-Base interactions energy: -34.116 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.277 local terms energy: -63.030409 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -108.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.067695 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.144 local terms energy: -57.864297 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -6.937 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: 83 Temperature: 1.350000 Total energy: -85.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.917440 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.155 local terms energy: -44.541304 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -272.986695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986695 (E_RNA) where: Base-Base interactions energy: -177.720 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.115 local terms energy: -95.151653 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -243.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.598173 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.017 local terms energy: -94.483471 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -222.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.186074 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.010 local terms energy: -86.737970 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -180.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.970607 (E_RNA) where: Base-Base interactions energy: -101.082 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.529 local terms energy: -79.359683 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -15.613 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -133.345354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.345354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.345354 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.105 local terms energy: -69.496803 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -109.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.375590 (E_RNA) where: Base-Base interactions energy: -52.659 where: short stacking energy: -38.175 Base-Backbone interact. energy: -0.865 local terms energy: -55.851854 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -110.984364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.984364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.984364 (E_RNA) where: Base-Base interactions energy: -42.600 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.094 local terms energy: -68.290566 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -14.516 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -109.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.669974 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -32.530 Base-Backbone interact. energy: 0.037 local terms energy: -69.853114 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -90.226008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226008 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -38.462 Base-Backbone interact. energy: 0.430 local terms energy: -52.193784 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -7.102 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -84.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.881764 (E_RNA) where: Base-Base interactions energy: -29.914 where: short stacking energy: -25.566 Base-Backbone interact. energy: -0.396 local terms energy: -54.572543 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -265.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116995 (E_RNA) where: Base-Base interactions energy: -170.664 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.035 local terms energy: -94.418025 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -235.177326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.177326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.177326 (E_RNA) where: Base-Base interactions energy: -150.142 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.062 local terms energy: -84.973911 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -218.546528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.546528 (E_RNA) where: Base-Base interactions energy: -132.168 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.746 local terms energy: -85.631919 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -18.990 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -185.205206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.205206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.205206 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.454 local terms energy: -83.714630 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -116.966798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.966798 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.322 local terms energy: -65.842838 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -8.088 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -124.779967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.779967 (E_RNA) where: Base-Base interactions energy: -56.689 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.002 local terms energy: -68.089116 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -5.938 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -100.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379861 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -29.891 Base-Backbone interact. energy: -0.455 local terms energy: -58.868074 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -107.837333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837333 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.562 local terms energy: -60.774520 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -3.944 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -93.320240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.320240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.320240 (E_RNA) where: Base-Base interactions energy: -39.086 where: short stacking energy: -18.317 Base-Backbone interact. energy: -0.236 local terms energy: -53.997859 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -6.412 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -91.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245398 (E_RNA) where: Base-Base interactions energy: -27.465 where: short stacking energy: -24.951 Base-Backbone interact. energy: 0.084 local terms energy: -63.864984 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -267.267621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267621 (E_RNA) where: Base-Base interactions energy: -167.997 where: short stacking energy: -84.686 Base-Backbone interact. energy: 0.080 local terms energy: -99.351500 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -232.461439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.461439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.461439 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.302 local terms energy: -86.069602 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.533 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -222.875857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.875857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.875857 (E_RNA) where: Base-Base interactions energy: -145.893 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.028 local terms energy: -76.954931 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -17.689 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -181.948807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.948807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.948807 (E_RNA) where: Base-Base interactions energy: -98.747 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.810 local terms energy: -82.391439 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -131.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.134704 (E_RNA) where: Base-Base interactions energy: -64.842 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.840 local terms energy: -65.452179 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -112.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.913573 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.014 local terms energy: -67.742844 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -9.337 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -115.154424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.154424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.154424 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.210 local terms energy: -67.838692 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -128.514163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.514163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.514163 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.051 local terms energy: -65.565657 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -10.146 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -87.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.992599 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.087 local terms energy: -51.451770 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -80.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.354545 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -20.074 Base-Backbone interact. energy: -0.121 local terms energy: -56.320939 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -268.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.251465 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.139 local terms energy: -88.957299 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -241.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.084854 (E_RNA) where: Base-Base interactions energy: -157.432 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.241 local terms energy: -83.411989 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -239.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.741432 (E_RNA) where: Base-Base interactions energy: -149.440 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.002 local terms energy: -90.300312 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -149.641191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.641191 (E_RNA) where: Base-Base interactions energy: -86.533 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.070 local terms energy: -63.037949 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.046 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -178.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.401430 (E_RNA) where: Base-Base interactions energy: -102.814 where: short stacking energy: -60.701 Base-Backbone interact. energy: -0.004 local terms energy: -75.583400 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -14.198 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -122.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.681092 (E_RNA) where: Base-Base interactions energy: -44.310 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.026 local terms energy: -78.345549 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -101.112357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.112357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.112357 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.196 local terms energy: -51.103513 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -6.384 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -96.191165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191165 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -34.367 Base-Backbone interact. energy: -1.284 local terms energy: -58.917577 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -4.647 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -95.603969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603969 (E_RNA) where: Base-Base interactions energy: -40.947 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.271 local terms energy: -54.386517 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -88.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.040350 (E_RNA) where: Base-Base interactions energy: -24.588 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.404 local terms energy: -63.048197 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -274.446631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.446631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446631 (E_RNA) where: Base-Base interactions energy: -180.927 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.006 local terms energy: -93.513851 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -240.516740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516740 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.063 local terms energy: -92.345042 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -24.478 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -231.510602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.510602 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.098 local terms energy: -91.851033 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -161.081601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.081601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.081601 (E_RNA) where: Base-Base interactions energy: -89.013 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.201 local terms energy: -71.868106 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -176.895126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.895126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895126 (E_RNA) where: Base-Base interactions energy: -110.079 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.030 local terms energy: -66.786160 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -2.456 tors. eta vs tors. theta energy: -17.866 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -102.378428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378428 (E_RNA) where: Base-Base interactions energy: -37.141 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.235 local terms energy: -65.002574 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -104.981910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.981910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.981910 (E_RNA) where: Base-Base interactions energy: -37.089 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.131 local terms energy: -67.761988 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -8.556 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -99.569826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.569826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.569826 (E_RNA) where: Base-Base interactions energy: -41.627 where: short stacking energy: -41.627 Base-Backbone interact. energy: 0.066 local terms energy: -58.009019 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -8.381 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -102.555048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.555048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555048 (E_RNA) where: Base-Base interactions energy: -42.455 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.219 local terms energy: -59.880960 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -8.076 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: 88 Temperature: 1.350000 Total energy: -76.091072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.091072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.091072 (E_RNA) where: Base-Base interactions energy: -22.501 where: short stacking energy: -18.378 Base-Backbone interact. energy: 2.040 local terms energy: -55.630035 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -262.565722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565722 (E_RNA) where: Base-Base interactions energy: -175.379 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.013 local terms energy: -87.174353 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -233.733303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733303 (E_RNA) where: Base-Base interactions energy: -141.910 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.003 local terms energy: -91.819995 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -20.908 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -210.553759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.553759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553759 (E_RNA) where: Base-Base interactions energy: -137.860 where: short stacking energy: -62.556 Base-Backbone interact. energy: -1.065 local terms energy: -71.628509 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -190.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.905242 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -64.921 Base-Backbone interact. energy: 0.483 local terms energy: -83.169964 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -162.516609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.516609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.516609 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.258 local terms energy: -83.547182 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -13.736 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -126.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.878100 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.123 local terms energy: -67.913156 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -101.425551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.425551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425551 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.598 local terms energy: -59.507469 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -119.389769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389769 (E_RNA) where: Base-Base interactions energy: -61.724 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.134 local terms energy: -57.531472 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -82.776699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.776699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.776699 (E_RNA) where: Base-Base interactions energy: -29.893 where: short stacking energy: -24.719 Base-Backbone interact. energy: -0.182 local terms energy: -52.702148 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -84.932918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.932918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.932918 (E_RNA) where: Base-Base interactions energy: -27.023 where: short stacking energy: -27.023 Base-Backbone interact. energy: -1.092 local terms energy: -56.817472 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -273.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.986346 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -87.105 Base-Backbone interact. energy: -0.012 local terms energy: -97.940177 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -25.598 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -239.593952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.593952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.593952 (E_RNA) where: Base-Base interactions energy: -147.224 where: short stacking energy: -72.647 Base-Backbone interact. energy: 0.764 local terms energy: -93.134108 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -234.521832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.521832 (E_RNA) where: Base-Base interactions energy: -151.044 where: short stacking energy: -70.079 Base-Backbone interact. energy: 0.020 local terms energy: -83.498139 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -173.551348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.551348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.551348 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.086 local terms energy: -73.164187 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -157.998798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.998798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.998798 (E_RNA) where: Base-Base interactions energy: -95.665 where: short stacking energy: -45.877 Base-Backbone interact. energy: 0.331 local terms energy: -62.664527 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -129.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.604056 (E_RNA) where: Base-Base interactions energy: -55.778 where: short stacking energy: -51.628 Base-Backbone interact. energy: 0.530 local terms energy: -74.355999 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -6.862 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -133.506436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.506436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.506436 (E_RNA) where: Base-Base interactions energy: -74.311 where: short stacking energy: -31.889 Base-Backbone interact. energy: -0.868 local terms energy: -58.327996 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -107.519159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.519159 (E_RNA) where: Base-Base interactions energy: -46.659 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.075 local terms energy: -60.784760 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -103.740878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.740878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740878 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.104 local terms energy: -59.730085 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -6.311 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -95.590961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.590961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.590961 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -37.442 Base-Backbone interact. energy: -0.338 local terms energy: -55.589543 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -264.979522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.979522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.979522 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -81.320 Base-Backbone interact. energy: 0.646 local terms energy: -91.990043 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -239.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807688 (E_RNA) where: Base-Base interactions energy: -164.653 where: short stacking energy: -75.058 Base-Backbone interact. energy: 1.902 local terms energy: -77.056944 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -219.590651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.590651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590651 (E_RNA) where: Base-Base interactions energy: -136.534 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.065 local terms energy: -82.991911 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.486 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -169.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.978582 (E_RNA) where: Base-Base interactions energy: -112.603 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.112 local terms energy: -57.262761 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -8.953 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -143.517993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.517993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.517993 (E_RNA) where: Base-Base interactions energy: -80.082 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.159 local terms energy: -63.276765 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -9.867 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -135.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.633825 (E_RNA) where: Base-Base interactions energy: -63.785 where: short stacking energy: -35.633 Base-Backbone interact. energy: 0.189 local terms energy: -72.038084 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -113.815932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815932 (E_RNA) where: Base-Base interactions energy: -55.406 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.483 local terms energy: -57.927118 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -93.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617293 (E_RNA) where: Base-Base interactions energy: -31.492 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.006 local terms energy: -62.119363 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -112.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577982 (E_RNA) where: Base-Base interactions energy: -54.499 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.178 local terms energy: -57.900947 where: bonds (distance) C4'-P energy: -8.357 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -89.017168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.017168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.017168 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.139 local terms energy: -55.550706 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -274.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678994 (E_RNA) where: Base-Base interactions energy: -179.023 where: short stacking energy: -73.079 Base-Backbone interact. energy: -1.132 local terms energy: -94.524265 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -252.101504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.101504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.101504 (E_RNA) where: Base-Base interactions energy: -171.095 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.402 local terms energy: -80.604606 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -19.997 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -229.794915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.794915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794915 (E_RNA) where: Base-Base interactions energy: -144.206 where: short stacking energy: -78.746 Base-Backbone interact. energy: 0.617 local terms energy: -86.205554 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -175.919124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.919124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.919124 (E_RNA) where: Base-Base interactions energy: -95.442 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.132 local terms energy: -80.344751 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -14.394 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -120.703135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703135 (E_RNA) where: Base-Base interactions energy: -47.504 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.207 local terms energy: -72.992396 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -126.832517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.832517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.832517 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.143 local terms energy: -67.580983 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -92.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.699561 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.248 local terms energy: -61.442376 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -102.082275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.082275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.082275 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -40.100 Base-Backbone interact. energy: -0.040 local terms energy: -61.444679 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -85.600191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.600191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.600191 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -23.210 Base-Backbone interact. energy: -0.203 local terms energy: -53.592656 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -82.840731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.840731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.840731 (E_RNA) where: Base-Base interactions energy: -32.754 where: short stacking energy: -30.256 Base-Backbone interact. energy: 0.520 local terms energy: -50.606938 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -266.490452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.490452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.490452 (E_RNA) where: Base-Base interactions energy: -177.936 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.152 local terms energy: -88.402289 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -23.202 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -239.678545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.678545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678545 (E_RNA) where: Base-Base interactions energy: -153.829 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.001 local terms energy: -85.848255 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -223.886541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.886541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.886541 (E_RNA) where: Base-Base interactions energy: -133.690 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.414 local terms energy: -89.782516 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -161.819353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.819353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.819353 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.031 local terms energy: -77.882174 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.748 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -130.001517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.001517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.001517 (E_RNA) where: Base-Base interactions energy: -52.181 where: short stacking energy: -46.606 Base-Backbone interact. energy: 0.182 local terms energy: -78.001967 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -105.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441205 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -25.629 Base-Backbone interact. energy: -0.025 local terms energy: -64.610891 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.249 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -85.632534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.632534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.632534 (E_RNA) where: Base-Base interactions energy: -29.531 where: short stacking energy: -29.531 Base-Backbone interact. energy: 0.435 local terms energy: -56.536152 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -5.341 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: 93 Temperature: 1.250000 Total energy: -97.753944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.753944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.753944 (E_RNA) where: Base-Base interactions energy: -38.034 where: short stacking energy: -33.547 Base-Backbone interact. energy: -0.244 local terms energy: -59.476040 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -95.947038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947038 (E_RNA) where: Base-Base interactions energy: -39.782 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.056 local terms energy: -56.108408 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -4.826 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -87.837945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.837945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837945 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -23.363 Base-Backbone interact. energy: -0.144 local terms energy: -55.781170 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -241.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.543008 (E_RNA) where: Base-Base interactions energy: -150.854 where: short stacking energy: -79.759 Base-Backbone interact. energy: 0.067 local terms energy: -90.755050 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -24.079 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -264.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.116354 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.765 local terms energy: -88.177539 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -252.816673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.816673 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.543 local terms energy: -84.153006 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -146.700591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.700591 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -50.806 Base-Backbone interact. energy: 0.075 local terms energy: -75.889351 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -124.554225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.554225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.554225 (E_RNA) where: Base-Base interactions energy: -52.703 where: short stacking energy: -52.703 Base-Backbone interact. energy: -0.003 local terms energy: -71.847885 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -110.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.989165 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.511 local terms energy: -75.006681 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -6.672 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: 94 Temperature: 1.200000 Total energy: -105.494920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.494920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.494920 (E_RNA) where: Base-Base interactions energy: -43.564 where: short stacking energy: -40.602 Base-Backbone interact. energy: 1.165 local terms energy: -63.095882 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -93.762598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.762598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.762598 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -31.302 Base-Backbone interact. energy: -0.088 local terms energy: -50.982128 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -117.652041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.652041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.652041 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.794 local terms energy: -65.625987 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -8.397 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -87.156624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156624 (E_RNA) where: Base-Base interactions energy: -25.534 where: short stacking energy: -24.760 Base-Backbone interact. energy: -0.030 local terms energy: -61.592361 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -243.273689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.273689 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.100 local terms energy: -93.318108 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -263.129396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.129396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.129396 (E_RNA) where: Base-Base interactions energy: -176.286 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.342 local terms energy: -86.501575 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -260.798227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.798227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.798227 (E_RNA) where: Base-Base interactions energy: -167.579 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.011 local terms energy: -93.208200 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -144.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.244983 (E_RNA) where: Base-Base interactions energy: -76.954 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.336 local terms energy: -66.955323 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -10.437 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -125.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.683603 (E_RNA) where: Base-Base interactions energy: -57.261 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.121 local terms energy: -68.301921 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -116.157748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.157748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.157748 (E_RNA) where: Base-Base interactions energy: -57.019 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.506 local terms energy: -58.632733 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -108.323315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.323315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.323315 (E_RNA) where: Base-Base interactions energy: -49.892 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.135 local terms energy: -58.296667 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -134.351531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.351531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351531 (E_RNA) where: Base-Base interactions energy: -80.523 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.547 local terms energy: -53.281962 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -101.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.752871 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.149 local terms energy: -60.613374 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -10.041 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -89.673310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.673310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.673310 (E_RNA) where: Base-Base interactions energy: -33.663 where: short stacking energy: -35.379 Base-Backbone interact. energy: 2.036 local terms energy: -58.047124 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -262.981360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.981360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.981360 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.243 local terms energy: -91.289311 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -236.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.765074 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.003 local terms energy: -91.914886 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.504 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: 96 Temperature: 1.000000 Total energy: -261.855263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.855263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.855263 (E_RNA) where: Base-Base interactions energy: -176.970 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.086 local terms energy: -84.798686 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -22.161 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -161.290187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.290187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.290187 (E_RNA) where: Base-Base interactions energy: -86.089 where: short stacking energy: -54.036 Base-Backbone interact. energy: 0.031 local terms energy: -75.231775 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -147.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.604930 (E_RNA) where: Base-Base interactions energy: -87.917 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.191 local terms energy: -59.497414 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -12.889 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -124.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517638 (E_RNA) where: Base-Base interactions energy: -56.939 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.500 local terms energy: -67.078871 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -7.519 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -102.228196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228196 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -36.861 Base-Backbone interact. energy: -0.018 local terms energy: -64.259152 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -6.186 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -108.393653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.393653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.393653 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.251 local terms energy: -54.088315 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -99.553887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.553887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.553887 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.962 local terms energy: -61.177526 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -83.601984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.601984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.601984 (E_RNA) where: Base-Base interactions energy: -24.513 where: short stacking energy: -21.829 Base-Backbone interact. energy: -0.398 local terms energy: -58.690684 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -263.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.539697 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -82.586 Base-Backbone interact. energy: 1.099 local terms energy: -90.781751 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -268.422270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422270 (E_RNA) where: Base-Base interactions energy: -171.375 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.018 local terms energy: -97.029372 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -208.638396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638396 (E_RNA) where: Base-Base interactions energy: -124.922 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.799 local terms energy: -82.917764 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -152.934648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.934648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.934648 (E_RNA) where: Base-Base interactions energy: -80.951 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.726 local terms energy: -71.257489 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -122.875569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.875569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.875569 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -49.441 Base-Backbone interact. energy: -0.178 local terms energy: -59.085325 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -7.855 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -151.246120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.246120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.246120 (E_RNA) where: Base-Base interactions energy: -85.242 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.564 local terms energy: -65.439883 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -104.160568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.160568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.160568 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.259 local terms energy: -53.991511 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -90.869145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.869145 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -21.453 Base-Backbone interact. energy: -0.681 local terms energy: -47.003402 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -101.106756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.106756 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -27.700 Base-Backbone interact. energy: -0.159 local terms energy: -57.780142 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -92.920162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.920162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.920162 (E_RNA) where: Base-Base interactions energy: -32.409 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.085 local terms energy: -60.426374 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -267.987204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.987204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987204 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.139 local terms energy: -94.432394 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -263.130462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.130462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.130462 (E_RNA) where: Base-Base interactions energy: -172.742 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.485 local terms energy: -89.902892 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -23.173 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -222.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.173053 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.014 local terms energy: -81.663917 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -150.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.030486 (E_RNA) where: Base-Base interactions energy: -80.320 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.113 local terms energy: -69.597068 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -122.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.749879 (E_RNA) where: Base-Base interactions energy: -50.679 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.522 local terms energy: -71.548484 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -8.307 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -122.162503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.162503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.162503 (E_RNA) where: Base-Base interactions energy: -53.443 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.004 local terms energy: -68.715450 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -130.866713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.866713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.866713 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.328 local terms energy: -67.343378 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -128.545744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.545744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.545744 (E_RNA) where: Base-Base interactions energy: -69.019 where: short stacking energy: -42.798 Base-Backbone interact. energy: 0.120 local terms energy: -59.646522 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.428 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -96.330634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.330634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.330634 (E_RNA) where: Base-Base interactions energy: -38.633 where: short stacking energy: -38.633 Base-Backbone interact. energy: -0.006 local terms energy: -57.691767 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -5.288 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -89.856754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.856754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.856754 (E_RNA) where: Base-Base interactions energy: -31.903 where: short stacking energy: -16.281 Base-Backbone interact. energy: -0.959 local terms energy: -56.994864 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -266.404667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.404667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.404667 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.009 local terms energy: -87.604501 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -255.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.071897 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.214 local terms energy: -89.995225 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -199.472645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.472645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.472645 (E_RNA) where: Base-Base interactions energy: -122.224 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.011 local terms energy: -77.237635 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.808 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: 99 Temperature: 1.050000 Total energy: -148.464773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.464773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.464773 (E_RNA) where: Base-Base interactions energy: -81.393 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.223 local terms energy: -66.848361 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -11.864 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -115.338667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338667 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -41.933 Base-Backbone interact. energy: -1.178 local terms energy: -61.666215 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -125.659832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.659832 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.085 local terms energy: -63.777248 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.140 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -107.712746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.712746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.712746 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -42.936 Base-Backbone interact. energy: -0.005 local terms energy: -62.660470 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -8.867 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -115.907476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.907476 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.350 local terms energy: -61.949868 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -84.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.089572 (E_RNA) where: Base-Base interactions energy: -22.615 where: short stacking energy: -19.918 Base-Backbone interact. energy: -0.480 local terms energy: -60.994736 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -0.069 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.319766 (E_RNA) where: Base-Base interactions energy: -54.187 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.044 local terms energy: -57.089234 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -7.685 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -265.680488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.680488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.680488 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -82.549 Base-Backbone interact. energy: 0.313 local terms energy: -89.053489 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -26.072 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -260.282174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.282174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.282174 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -73.879 Base-Backbone interact. energy: -0.293 local terms energy: -96.032073 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -227.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030641 (E_RNA) where: Base-Base interactions energy: -143.111 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.384 local terms energy: -83.535657 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -167.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.915905 (E_RNA) where: Base-Base interactions energy: -92.821 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.055 local terms energy: -75.039844 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -158.194141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.194141 (E_RNA) where: Base-Base interactions energy: -94.075 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.118 local terms energy: -64.001714 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -3.904 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: 100 Temperature: 1.150000 Total energy: -129.144341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.144341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.144341 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.075 local terms energy: -72.637693 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -15.746 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -143.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.564981 (E_RNA) where: Base-Base interactions energy: -75.226 where: short stacking energy: -37.930 Base-Backbone interact. energy: -0.126 local terms energy: -68.212869 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -9.096 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.495277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495277 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -31.122 Base-Backbone interact. energy: -0.382 local terms energy: -60.007012 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -12.406 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -98.803971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.803971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.803971 (E_RNA) where: Base-Base interactions energy: -39.876 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.203 local terms energy: -58.724831 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.638 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -97.903689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.903689 (E_RNA) where: Base-Base interactions energy: -34.265 where: short stacking energy: -27.153 Base-Backbone interact. energy: 0.754 local terms energy: -64.392496 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -276.055267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.055267 (E_RNA) where: Base-Base interactions energy: -183.108 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.017 local terms energy: -92.930347 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -25.790 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -259.478208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.478208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.478208 (E_RNA) where: Base-Base interactions energy: -175.735 where: short stacking energy: -90.227 Base-Backbone interact. energy: -0.365 local terms energy: -83.377360 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -23.108 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -220.313591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.313591 (E_RNA) where: Base-Base interactions energy: -141.772 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.009 local terms energy: -78.532339 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -157.259319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.259319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.259319 (E_RNA) where: Base-Base interactions energy: -80.138 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.263 local terms energy: -76.858590 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -193.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.024924 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.021 local terms energy: -80.897722 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -158.946742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.946742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.946742 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -44.408 Base-Backbone interact. energy: 0.471 local terms energy: -70.849380 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -120.858473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.858473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.858473 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.237 local terms energy: -56.203294 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -7.392 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -97.144990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.144990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.144990 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -30.568 Base-Backbone interact. energy: -0.274 local terms energy: -63.906515 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -4.362 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: 101 Temperature: 1.300000 Total energy: -97.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.186229 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.469 local terms energy: -59.711945 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -95.192366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.192366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.192366 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -30.477 Base-Backbone interact. energy: -0.121 local terms energy: -61.151423 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -269.500360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.500360 (E_RNA) where: Base-Base interactions energy: -184.489 where: short stacking energy: -80.298 Base-Backbone interact. energy: 1.275 local terms energy: -86.286411 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -19.432 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -265.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496313 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.075 local terms energy: -94.148289 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -217.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.474070 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.331 local terms energy: -88.185958 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -18.255 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -182.136929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.136929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.136929 (E_RNA) where: Base-Base interactions energy: -103.480 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.209 local terms energy: -78.447560 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -185.269305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.269305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.269305 (E_RNA) where: Base-Base interactions energy: -104.216 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.113 local terms energy: -80.940572 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -112.949939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.949939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.949939 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -47.892 Base-Backbone interact. energy: 0.352 local terms energy: -65.409376 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -105.715507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.715507 (E_RNA) where: Base-Base interactions energy: -45.828 where: short stacking energy: -37.705 Base-Backbone interact. energy: -0.287 local terms energy: -59.599907 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -103.717611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.717611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.717611 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -36.052 Base-Backbone interact. energy: -0.151 local terms energy: -67.514509 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -91.882382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882382 (E_RNA) where: Base-Base interactions energy: -28.533 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.213 local terms energy: -63.136135 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -94.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.949817 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.208 local terms energy: -46.708404 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -256.948471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.948471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.948471 (E_RNA) where: Base-Base interactions energy: -174.735 where: short stacking energy: -75.734 Base-Backbone interact. energy: 0.277 local terms energy: -82.489882 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -19.564 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -268.067986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.067986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067986 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.180 local terms energy: -90.346762 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -227.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.930589 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.226 local terms energy: -85.675110 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -19.436 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -199.966213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.966213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.966213 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -67.318 Base-Backbone interact. energy: 0.885 local terms energy: -79.661134 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.352 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -208.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811290 (E_RNA) where: Base-Base interactions energy: -132.158 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.587 local terms energy: -76.066040 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -20.373 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -127.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.210828 (E_RNA) where: Base-Base interactions energy: -60.969 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.031 local terms energy: -66.210777 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -113.288238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.288238 (E_RNA) where: Base-Base interactions energy: -52.066 where: short stacking energy: -32.824 Base-Backbone interact. energy: 1.501 local terms energy: -62.723613 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -98.996883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.996883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.996883 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -33.384 Base-Backbone interact. energy: 0.122 local terms energy: -60.462220 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.511 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -96.261397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.261397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.261397 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.193 local terms energy: -60.688142 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -92.072506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.072506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.072506 (E_RNA) where: Base-Base interactions energy: -43.038 where: short stacking energy: -18.101 Base-Backbone interact. energy: -1.249 local terms energy: -47.785099 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -272.424018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.424018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.424018 (E_RNA) where: Base-Base interactions energy: -179.984 where: short stacking energy: -85.204 Base-Backbone interact. energy: 0.281 local terms energy: -92.720570 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -262.326372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.326372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.326372 (E_RNA) where: Base-Base interactions energy: -175.679 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.147 local terms energy: -86.500952 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -216.147793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147793 (E_RNA) where: Base-Base interactions energy: -131.365 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.849 local terms energy: -83.934673 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -16.942 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -214.816177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.816177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.816177 (E_RNA) where: Base-Base interactions energy: -134.234 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.143 local terms energy: -80.438393 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -10.448 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -213.505403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.505403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505403 (E_RNA) where: Base-Base interactions energy: -132.615 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.027 local terms energy: -80.862807 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -143.748856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.748856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.748856 (E_RNA) where: Base-Base interactions energy: -75.099 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.130 local terms energy: -68.520125 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -109.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.029563 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.035 local terms energy: -68.022417 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -83.924509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.924509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.924509 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -28.031 Base-Backbone interact. energy: -0.468 local terms energy: -55.426316 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -101.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.835108 (E_RNA) where: Base-Base interactions energy: -37.752 where: short stacking energy: -37.752 Base-Backbone interact. energy: -0.094 local terms energy: -63.988385 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -92.025959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.025959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.025959 (E_RNA) where: Base-Base interactions energy: -36.723 where: short stacking energy: -31.745 Base-Backbone interact. energy: -0.408 local terms energy: -54.895239 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -263.927103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.927103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.927103 (E_RNA) where: Base-Base interactions energy: -175.810 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.050 local terms energy: -88.066913 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -24.396 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -260.787912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.787912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.787912 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.181 local terms energy: -88.614362 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -20.499 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -228.439253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.439253 (E_RNA) where: Base-Base interactions energy: -140.139 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.225 local terms energy: -88.075268 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -16.658 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: 105 Temperature: 1.050000 Total energy: -226.380550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.380550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.380550 (E_RNA) where: Base-Base interactions energy: -140.653 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.029 local terms energy: -85.697702 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -192.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282925 (E_RNA) where: Base-Base interactions energy: -112.079 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.087 local terms energy: -80.116759 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -20.073 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -122.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.252856 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.517 local terms energy: -62.575471 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -102.106019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.106019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.106019 (E_RNA) where: Base-Base interactions energy: -39.993 where: short stacking energy: -39.993 Base-Backbone interact. energy: 0.348 local terms energy: -62.460617 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -4.119 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -95.875241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.875241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.875241 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.169 local terms energy: -57.351347 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -89.877157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.877157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.877157 (E_RNA) where: Base-Base interactions energy: -30.874 where: short stacking energy: -24.914 Base-Backbone interact. energy: 2.030 local terms energy: -61.033077 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -78.017246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.017246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.017246 (E_RNA) where: Base-Base interactions energy: -26.897 where: short stacking energy: -19.954 Base-Backbone interact. energy: 0.803 local terms energy: -51.922953 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -272.086473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.086473 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -90.814 Base-Backbone interact. energy: -0.023 local terms energy: -88.878939 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -254.607923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.607923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.607923 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.234 local terms energy: -83.164494 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -22.388 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -225.520435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.520435 (E_RNA) where: Base-Base interactions energy: -135.273 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.013 local terms energy: -90.234120 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -213.199569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.199569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.199569 (E_RNA) where: Base-Base interactions energy: -132.003 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.102 local terms energy: -81.095357 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -154.815822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.815822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.815822 (E_RNA) where: Base-Base interactions energy: -79.470 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.228 local terms energy: -75.117998 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -125.770643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.770643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.770643 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.358 local terms energy: -56.246516 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -107.013227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.013227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.013227 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.278 local terms energy: -63.859738 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -109.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.244819 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -33.858 Base-Backbone interact. energy: 0.121 local terms energy: -59.050258 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -98.895319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.895319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.895319 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -21.150 Base-Backbone interact. energy: -0.563 local terms energy: -54.316776 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -102.252624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.252624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.252624 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.044 local terms energy: -54.285696 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -9.468 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -267.098658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.098658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.098658 (E_RNA) where: Base-Base interactions energy: -172.765 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.064 local terms energy: -94.270132 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -248.986803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.986803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.986803 (E_RNA) where: Base-Base interactions energy: -172.587 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.231 local terms energy: -76.169263 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -229.364260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.364260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.364260 (E_RNA) where: Base-Base interactions energy: -145.793 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.125 local terms energy: -83.446807 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -221.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.193245 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.278 local terms energy: -79.412777 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -7.837 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -148.497155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.497155 (E_RNA) where: Base-Base interactions energy: -76.115 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.344 local terms energy: -72.038011 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -99.268228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.268228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.268228 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.396 local terms energy: -62.955743 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -101.302097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.302097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.302097 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.188 local terms energy: -58.690829 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -4.998 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -97.637212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.637212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.637212 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -20.924 Base-Backbone interact. energy: 1.231 local terms energy: -62.064313 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -89.096742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.096742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.096742 (E_RNA) where: Base-Base interactions energy: -35.132 where: short stacking energy: -27.048 Base-Backbone interact. energy: -0.431 local terms energy: -53.533872 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -96.320484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.320484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320484 (E_RNA) where: Base-Base interactions energy: -32.056 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.838 local terms energy: -63.426064 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -263.410216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410216 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.431 local terms energy: -89.793225 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -268.820851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820851 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.007 local terms energy: -88.931199 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -222.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.307624 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -74.140 Base-Backbone interact. energy: 2.160 local terms energy: -84.051539 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -21.087 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -213.101211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.101211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.101211 (E_RNA) where: Base-Base interactions energy: -135.347 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.461 local terms energy: -77.293639 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -7.236 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -23.299 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -121.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.357022 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -54.441 Base-Backbone interact. energy: 0.265 local terms energy: -67.180622 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -8.401 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -165.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.454107 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.019 local terms energy: -64.696874 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -12.161 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -113.835336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.835336 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -41.103 Base-Backbone interact. energy: -0.238 local terms energy: -62.895282 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -101.536384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.536384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.536384 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -31.593 Base-Backbone interact. energy: 0.055 local terms energy: -68.811336 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -102.285257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285257 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -28.391 Base-Backbone interact. energy: -0.624 local terms energy: -64.736185 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -9.412 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -86.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.511694 (E_RNA) where: Base-Base interactions energy: -28.532 where: short stacking energy: -18.110 Base-Backbone interact. energy: -0.118 local terms energy: -57.861938 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -258.497804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497804 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -74.848 Base-Backbone interact. energy: 0.257 local terms energy: -87.970957 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -265.770256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.770256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.770256 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.001 local terms energy: -89.115247 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -22.995 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -218.598449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598449 (E_RNA) where: Base-Base interactions energy: -127.466 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.053 local terms energy: -91.079533 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -205.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.030792 (E_RNA) where: Base-Base interactions energy: -129.909 where: short stacking energy: -60.216 Base-Backbone interact. energy: 0.537 local terms energy: -75.658284 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -15.785 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -116.099996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099996 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.221 local terms energy: -66.993761 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -166.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.263807 (E_RNA) where: Base-Base interactions energy: -96.963 where: short stacking energy: -52.795 Base-Backbone interact. energy: 1.088 local terms energy: -70.388476 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -109.243184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.243184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.243184 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -19.567 Base-Backbone interact. energy: -0.117 local terms energy: -63.946996 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -109.570987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.570987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.570987 (E_RNA) where: Base-Base interactions energy: -60.883 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.185 local terms energy: -48.502351 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -6.817 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -91.975762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975762 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.131 local terms energy: -46.850653 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -1.293 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -82.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243239 (E_RNA) where: Base-Base interactions energy: -24.777 where: short stacking energy: -21.945 Base-Backbone interact. energy: -0.118 local terms energy: -57.347992 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -269.337604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.337604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.337604 (E_RNA) where: Base-Base interactions energy: -178.691 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.018 local terms energy: -90.629084 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -257.345596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.345596 (E_RNA) where: Base-Base interactions energy: -171.597 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.129 local terms energy: -85.619803 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -23.077 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -214.292004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292004 (E_RNA) where: Base-Base interactions energy: -130.642 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.573 local terms energy: -83.077381 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -23.286 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -193.894728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.894728 (E_RNA) where: Base-Base interactions energy: -118.872 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.049 local terms energy: -74.974034 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -178.621127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.621127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.621127 (E_RNA) where: Base-Base interactions energy: -105.193 where: short stacking energy: -48.328 Base-Backbone interact. energy: -0.178 local terms energy: -73.249583 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -111.349333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.349333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.349333 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.016 local terms energy: -65.623538 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -7.999 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -110.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.802846 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.013 local terms energy: -62.902686 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -12.076 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -107.199742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199742 (E_RNA) where: Base-Base interactions energy: -58.856 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.133 local terms energy: -48.210496 where: bonds (distance) C4'-P energy: -8.835 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -92.944137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.944137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.944137 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -24.148 Base-Backbone interact. energy: -0.567 local terms energy: -53.212655 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.562676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.562676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.562676 (E_RNA) where: Base-Base interactions energy: -23.826 where: short stacking energy: -20.856 Base-Backbone interact. energy: -0.188 local terms energy: -58.548203 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -272.408625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.408625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.408625 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.312 local terms energy: -96.583056 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.471 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -250.931355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.931355 (E_RNA) where: Base-Base interactions energy: -167.793 where: short stacking energy: -73.527 Base-Backbone interact. energy: 0.353 local terms energy: -83.490830 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -211.038272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.038272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.038272 (E_RNA) where: Base-Base interactions energy: -134.153 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.007 local terms energy: -76.878654 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -17.621 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -189.218850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.218850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.218850 (E_RNA) where: Base-Base interactions energy: -119.210 where: short stacking energy: -55.519 Base-Backbone interact. energy: -0.910 local terms energy: -69.099569 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -185.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.632550 (E_RNA) where: Base-Base interactions energy: -112.919 where: short stacking energy: -58.231 Base-Backbone interact. energy: 2.363 local terms energy: -75.076853 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -103.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.993163 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -35.673 Base-Backbone interact. energy: 0.451 local terms energy: -68.771141 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -108.616773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.616773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.616773 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.083 local terms energy: -68.420075 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -93.537933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.537933 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -22.954 Base-Backbone interact. energy: -0.178 local terms energy: -49.727324 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -97.687046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.687046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.687046 (E_RNA) where: Base-Base interactions energy: -40.946 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.230 local terms energy: -56.511743 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.101 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -88.371561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.371561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.371561 (E_RNA) where: Base-Base interactions energy: -34.665 where: short stacking energy: -24.154 Base-Backbone interact. energy: -0.120 local terms energy: -53.586241 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -271.465272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.465272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.465272 (E_RNA) where: Base-Base interactions energy: -177.774 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.014 local terms energy: -93.677015 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -253.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.034297 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.528 local terms energy: -84.498896 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -230.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.226060 (E_RNA) where: Base-Base interactions energy: -142.534 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.054 local terms energy: -87.637974 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -24.587 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: 112 Temperature: 1.050000 Total energy: -199.574468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574468 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.331 local terms energy: -72.325077 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -18.756 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -191.518554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.518554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.518554 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -62.154 Base-Backbone interact. energy: -1.166 local terms energy: -74.075174 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -117.851110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.851110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.851110 (E_RNA) where: Base-Base interactions energy: -45.584 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.801 local terms energy: -71.465258 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -99.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816863 (E_RNA) where: Base-Base interactions energy: -42.411 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.451 local terms energy: -56.954927 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -91.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.810288 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -20.329 Base-Backbone interact. energy: -0.348 local terms energy: -52.658328 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -109.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393037 (E_RNA) where: Base-Base interactions energy: -53.309 where: short stacking energy: -53.309 Base-Backbone interact. energy: 0.348 local terms energy: -56.431433 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -9.533 flat angles P-C4'-P energy: -9.537 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -89.084229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.084229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.084229 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -26.200 Base-Backbone interact. energy: -0.367 local terms energy: -44.739204 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -277.183119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.183119 (E_RNA) where: Base-Base interactions energy: -184.602 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.160 local terms energy: -92.421032 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -269.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.052982 (E_RNA) where: Base-Base interactions energy: -177.806 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.219 local terms energy: -91.027319 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -226.649850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.649850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.649850 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -78.979 Base-Backbone interact. energy: -0.065 local terms energy: -86.048050 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -211.072996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.072996 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.273 local terms energy: -74.901691 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -17.159 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -196.791474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.791474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.791474 (E_RNA) where: Base-Base interactions energy: -121.140 where: short stacking energy: -60.151 Base-Backbone interact. energy: 0.902 local terms energy: -76.554026 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -106.268010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.268010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.268010 (E_RNA) where: Base-Base interactions energy: -41.345 where: short stacking energy: -29.387 Base-Backbone interact. energy: 0.309 local terms energy: -65.231259 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -6.863 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: 113 Temperature: 1.200000 Total energy: -111.796835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.796835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.796835 (E_RNA) where: Base-Base interactions energy: -48.511 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.159 local terms energy: -63.126614 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -110.888781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.888781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.888781 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -33.365 Base-Backbone interact. energy: 0.245 local terms energy: -64.425450 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.111 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -88.499826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.499826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.499826 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.019 local terms energy: -53.789732 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -94.273481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.273481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.273481 (E_RNA) where: Base-Base interactions energy: -30.698 where: short stacking energy: -24.173 Base-Backbone interact. energy: -1.428 local terms energy: -62.146877 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -1.179 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -271.140947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.140947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.140947 (E_RNA) where: Base-Base interactions energy: -181.968 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.125 local terms energy: -89.048102 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -256.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.237042 (E_RNA) where: Base-Base interactions energy: -172.435 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.244 local terms energy: -83.558705 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -24.400 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -219.129344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.129344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.129344 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.574 local terms energy: -73.830278 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -20.371 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -214.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.485816 (E_RNA) where: Base-Base interactions energy: -134.065 where: short stacking energy: -77.266 Base-Backbone interact. energy: -0.008 local terms energy: -80.412339 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -17.085 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -197.167988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.167988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.167988 (E_RNA) where: Base-Base interactions energy: -117.536 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.148 local terms energy: -79.483862 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -16.266 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -117.404789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404789 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -43.643 Base-Backbone interact. energy: 2.394 local terms energy: -68.706081 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -111.935061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935061 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -40.951 Base-Backbone interact. energy: -0.208 local terms energy: -67.888354 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.583 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -91.878833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.878833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.878833 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.266 local terms energy: -49.306018 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -0.903 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -104.549470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.549470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.549470 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.894 local terms energy: -64.934838 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -79.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.080922 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.348 local terms energy: -50.789356 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -267.540389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.540389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.540389 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.033 local terms energy: -89.287049 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -25.792 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -260.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.871746 (E_RNA) where: Base-Base interactions energy: -170.571 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.584 local terms energy: -89.717098 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -22.282 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -202.020318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020318 (E_RNA) where: Base-Base interactions energy: -125.851 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.019 local terms energy: -76.150767 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -19.607 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -229.134803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.134803 (E_RNA) where: Base-Base interactions energy: -143.830 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.218 local terms energy: -85.086832 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -180.280713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.280713 (E_RNA) where: Base-Base interactions energy: -105.036 where: short stacking energy: -49.109 Base-Backbone interact. energy: -0.363 local terms energy: -74.881230 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -114.271826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.271826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.271826 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -41.942 Base-Backbone interact. energy: -0.038 local terms energy: -69.774434 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -100.262184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.262184 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.730 local terms energy: -64.400936 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -7.411 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -104.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248296 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.667 local terms energy: -61.856168 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -0.936 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -92.191519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.191519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.191519 (E_RNA) where: Base-Base interactions energy: -33.416 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.231 local terms energy: -58.544260 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -79.280025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.280025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.280025 (E_RNA) where: Base-Base interactions energy: -31.782 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.939 local terms energy: -46.559237 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -259.252036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.252036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252036 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -75.789 Base-Backbone interact. energy: 0.179 local terms energy: -82.917356 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -19.193 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -268.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729611 (E_RNA) where: Base-Base interactions energy: -176.054 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.006 local terms energy: -92.668934 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -24.707 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -227.877508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.877508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.877508 (E_RNA) where: Base-Base interactions energy: -152.131 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.019 local terms energy: -75.727630 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -22.477 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -212.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.393495 (E_RNA) where: Base-Base interactions energy: -130.201 where: short stacking energy: -71.016 Base-Backbone interact. energy: -0.061 local terms energy: -82.131077 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -171.496665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.496665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.496665 (E_RNA) where: Base-Base interactions energy: -96.059 where: short stacking energy: -57.266 Base-Backbone interact. energy: -0.213 local terms energy: -75.224931 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -133.556487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.556487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.556487 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.166 local terms energy: -59.796765 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: 0.674 tors. eta vs tors. theta energy: -10.702 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -108.237056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.237056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.237056 (E_RNA) where: Base-Base interactions energy: -43.064 where: short stacking energy: -43.064 Base-Backbone interact. energy: -0.125 local terms energy: -65.048024 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -10.195 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -112.756595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756595 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.531 local terms energy: -67.164710 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -86.587768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.587768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.587768 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -20.690 Base-Backbone interact. energy: 2.647 local terms energy: -55.935595 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -107.027369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.027369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.027369 (E_RNA) where: Base-Base interactions energy: -61.620 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.302 local terms energy: -45.105484 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -263.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.624013 (E_RNA) where: Base-Base interactions energy: -178.562 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.222 local terms energy: -84.839188 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -259.831807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.831807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.831807 (E_RNA) where: Base-Base interactions energy: -165.705 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.306 local terms energy: -93.820965 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -227.081876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081876 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -77.048 Base-Backbone interact. energy: -0.202 local terms energy: -89.204885 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -22.586 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -209.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.060107 (E_RNA) where: Base-Base interactions energy: -131.252 where: short stacking energy: -69.022 Base-Backbone interact. energy: 0.415 local terms energy: -78.223542 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -171.274583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.274583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.274583 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -50.869 Base-Backbone interact. energy: -0.047 local terms energy: -67.259834 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -115.861490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.861490 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.034 local terms energy: -65.824379 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -140.493905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.493905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.493905 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -55.861 Base-Backbone interact. energy: 0.487 local terms energy: -57.217614 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -101.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393377 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -38.814 Base-Backbone interact. energy: -0.764 local terms energy: -61.815066 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -101.018242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.018242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.018242 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.327 local terms energy: -62.913150 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -90.569425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.569425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.569425 (E_RNA) where: Base-Base interactions energy: -28.853 where: short stacking energy: -28.853 Base-Backbone interact. energy: 2.440 local terms energy: -64.157173 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -264.705764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.705764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.705764 (E_RNA) where: Base-Base interactions energy: -173.951 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.038 local terms energy: -90.716967 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -253.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.593055 (E_RNA) where: Base-Base interactions energy: -171.303 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.062 local terms energy: -82.227499 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -217.319364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.319364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.319364 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.088 local terms energy: -78.380702 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -200.106493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.106493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.106493 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -52.288 Base-Backbone interact. energy: 0.107 local terms energy: -64.488377 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -9.753 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: 118 Temperature: 1.100000 Total energy: -180.917448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917448 (E_RNA) where: Base-Base interactions energy: -103.902 where: short stacking energy: -55.826 Base-Backbone interact. energy: -0.215 local terms energy: -76.799977 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.309 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -120.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.355887 (E_RNA) where: Base-Base interactions energy: -51.799 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.113 local terms energy: -68.444430 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -9.001 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: 118 Temperature: 1.200000 Total energy: -110.498230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.498230 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -41.323 Base-Backbone interact. energy: 0.270 local terms energy: -63.391897 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -10.154 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -121.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.684190 (E_RNA) where: Base-Base interactions energy: -79.536 where: short stacking energy: -49.037 Base-Backbone interact. energy: 0.688 local terms energy: -42.836591 where: bonds (distance) C4'-P energy: -6.508 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -89.382296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.382296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.382296 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -18.811 Base-Backbone interact. energy: -0.252 local terms energy: -56.596083 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -91.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.970534 (E_RNA) where: Base-Base interactions energy: -31.639 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.077 local terms energy: -60.254291 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -264.735335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.735335 (E_RNA) where: Base-Base interactions energy: -174.066 where: short stacking energy: -81.244 Base-Backbone interact. energy: 0.205 local terms energy: -90.874009 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -266.344071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344071 (E_RNA) where: Base-Base interactions energy: -172.179 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.189 local terms energy: -93.976147 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -205.155150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.155150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.155150 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -63.922 Base-Backbone interact. energy: -1.201 local terms energy: -75.157131 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -209.600443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.600443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.600443 (E_RNA) where: Base-Base interactions energy: -125.303 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.594 local terms energy: -83.703076 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -19.603 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -209.123979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.123979 (E_RNA) where: Base-Base interactions energy: -125.824 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.143 local terms energy: -83.157129 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -19.950 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -114.407343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.407343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.407343 (E_RNA) where: Base-Base interactions energy: -57.250 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.193 local terms energy: -56.964436 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -6.000 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -107.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035627 (E_RNA) where: Base-Base interactions energy: -43.612 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.100 local terms energy: -63.323623 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -104.219722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.219722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.219722 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.190 local terms energy: -67.856318 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -92.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.081069 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -29.872 Base-Backbone interact. energy: 0.446 local terms energy: -56.428504 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -90.187575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.187575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.187575 (E_RNA) where: Base-Base interactions energy: -33.254 where: short stacking energy: -33.254 Base-Backbone interact. energy: 1.147 local terms energy: -58.080471 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -266.913795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913795 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.905 local terms energy: -86.322888 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -6.542 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -272.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420671 (E_RNA) where: Base-Base interactions energy: -180.024 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.096 local terms energy: -92.300904 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -222.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818645 (E_RNA) where: Base-Base interactions energy: -133.967 where: short stacking energy: -72.875 Base-Backbone interact. energy: -0.013 local terms energy: -88.839130 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -212.744921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744921 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -59.841 Base-Backbone interact. energy: -1.444 local terms energy: -83.038964 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -18.867 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -216.211235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211235 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.004 local terms energy: -84.838779 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -119.507073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.507073 (E_RNA) where: Base-Base interactions energy: -52.122 where: short stacking energy: -48.268 Base-Backbone interact. energy: -0.130 local terms energy: -67.255288 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -106.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341708 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -45.954 Base-Backbone interact. energy: 2.175 local terms energy: -55.315063 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -1.780 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -93.763550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.763550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.763550 (E_RNA) where: Base-Base interactions energy: -43.362 where: short stacking energy: -21.131 Base-Backbone interact. energy: -0.400 local terms energy: -50.001555 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -88.740911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.740911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.740911 (E_RNA) where: Base-Base interactions energy: -26.366 where: short stacking energy: -26.366 Base-Backbone interact. energy: 0.251 local terms energy: -62.626034 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -98.212133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.212133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.212133 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.044 local terms energy: -47.610778 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -0.376 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -261.825087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.825087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.825087 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.659 local terms energy: -89.611250 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -267.521960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.521960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521960 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.000 local terms energy: -91.379761 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.759 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -216.855487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.855487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.855487 (E_RNA) where: Base-Base interactions energy: -129.189 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.056 local terms energy: -87.610063 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -202.729775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.729775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.729775 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.039 local terms energy: -79.661592 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -207.199254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.199254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199254 (E_RNA) where: Base-Base interactions energy: -126.710 where: short stacking energy: -66.221 Base-Backbone interact. energy: 2.308 local terms energy: -82.797040 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -16.223 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -110.124327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124327 (E_RNA) where: Base-Base interactions energy: -48.782 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.406 local terms energy: -60.935782 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -8.703 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: 121 Temperature: 1.200000 Total energy: -115.589221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.589221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.589221 (E_RNA) where: Base-Base interactions energy: -59.742 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.523 local terms energy: -55.323840 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -96.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.795956 (E_RNA) where: Base-Base interactions energy: -31.600 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.392 local terms energy: -64.803562 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -3.358 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -93.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.253077 (E_RNA) where: Base-Base interactions energy: -35.857 where: short stacking energy: -35.215 Base-Backbone interact. energy: 1.237 local terms energy: -58.633380 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -85.409396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.409396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.409396 (E_RNA) where: Base-Base interactions energy: -28.734 where: short stacking energy: -13.932 Base-Backbone interact. energy: -1.145 local terms energy: -55.530387 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -273.415820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.415820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.415820 (E_RNA) where: Base-Base interactions energy: -175.927 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.013 local terms energy: -97.475546 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -27.118 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -257.944644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.944644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.944644 (E_RNA) where: Base-Base interactions energy: -172.913 where: short stacking energy: -75.967 Base-Backbone interact. energy: 1.828 local terms energy: -86.858868 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -23.291 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: 122 Temperature: 1.000000 Total energy: -223.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.576585 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -61.201 Base-Backbone interact. energy: -0.107 local terms energy: -82.607830 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -14.499 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -215.543939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.543939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.543939 (E_RNA) where: Base-Base interactions energy: -130.737 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.058 local terms energy: -84.749126 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -214.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296571 (E_RNA) where: Base-Base interactions energy: -127.188 where: short stacking energy: -67.175 Base-Backbone interact. energy: 0.766 local terms energy: -87.874567 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -110.861078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.861078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861078 (E_RNA) where: Base-Base interactions energy: -51.938 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.135 local terms energy: -58.787687 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.698 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -108.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.929717 (E_RNA) where: Base-Base interactions energy: -53.757 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.786 local terms energy: -54.386768 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -97.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.829287 (E_RNA) where: Base-Base interactions energy: -37.535 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.252 local terms energy: -60.042232 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -95.230768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.230768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230768 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -27.556 Base-Backbone interact. energy: -0.204 local terms energy: -61.015609 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -95.574080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.574080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.574080 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -33.731 Base-Backbone interact. energy: -0.261 local terms energy: -58.058748 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -272.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.594570 (E_RNA) where: Base-Base interactions energy: -178.922 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.005 local terms energy: -93.666975 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -255.196332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.196332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.196332 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.053 local terms energy: -87.597805 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -211.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231539 (E_RNA) where: Base-Base interactions energy: -130.543 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.043 local terms energy: -80.645739 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -211.548617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548617 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.419 local terms energy: -87.284614 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -218.893835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893835 (E_RNA) where: Base-Base interactions energy: -136.618 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.268 local terms energy: -82.008261 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -103.663944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.663944 (E_RNA) where: Base-Base interactions energy: -40.467 where: short stacking energy: -37.733 Base-Backbone interact. energy: -0.785 local terms energy: -62.412155 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -103.407319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.407319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407319 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.205 local terms energy: -59.370849 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -13.929 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -96.217148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.217148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.217148 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -33.364 Base-Backbone interact. energy: -0.240 local terms energy: -57.252718 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -97.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.461534 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.118 local terms energy: -64.885137 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -79.640503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.640503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.640503 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -17.841 Base-Backbone interact. energy: -0.131 local terms energy: -49.412273 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -265.439354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.439354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.439354 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.584 local terms energy: -92.675659 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -256.356419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.356419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356419 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.026 local terms energy: -89.558694 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -229.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.460653 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.003 local terms energy: -85.816099 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -22.798 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -205.988520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988520 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.103 local terms energy: -83.229233 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -16.775 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -220.076896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.076896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.076896 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.464 local terms energy: -89.999932 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -121.537190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.537190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.537190 (E_RNA) where: Base-Base interactions energy: -56.839 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.243 local terms energy: -64.454978 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -6.850 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -104.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491567 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -37.993 Base-Backbone interact. energy: 1.742 local terms energy: -62.976821 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -104.933485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.933485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.933485 (E_RNA) where: Base-Base interactions energy: -57.818 where: short stacking energy: -42.424 Base-Backbone interact. energy: 0.426 local terms energy: -47.542066 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -1.423 tors. eta vs tors. theta energy: -6.692 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -88.977643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.977643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.977643 (E_RNA) where: Base-Base interactions energy: -30.749 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.119 local terms energy: -58.109082 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -4.066 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -96.581720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.581720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.581720 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -30.655 Base-Backbone interact. energy: 2.216 local terms energy: -62.929972 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -271.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.806199 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.256 local terms energy: -90.318611 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -262.777141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.777141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.777141 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.854 local terms energy: -93.597820 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -20.259 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -214.980927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.980927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.980927 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -59.928 Base-Backbone interact. energy: -0.164 local terms energy: -76.724205 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -13.147 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -204.636750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.636750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.636750 (E_RNA) where: Base-Base interactions energy: -135.008 where: short stacking energy: -69.348 Base-Backbone interact. energy: -0.132 local terms energy: -69.496667 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -224.825014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.825014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.825014 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.098 local terms energy: -88.619689 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -121.047323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.047323 (E_RNA) where: Base-Base interactions energy: -52.836 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.762 local terms energy: -67.449342 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.341 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -102.188969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.188969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.188969 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.857 local terms energy: -68.524555 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -6.562 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -94.788258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788258 (E_RNA) where: Base-Base interactions energy: -33.005 where: short stacking energy: -33.005 Base-Backbone interact. energy: -0.002 local terms energy: -61.780748 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -88.138806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.138806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.138806 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.214 local terms energy: -55.959449 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -97.182131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.182131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.182131 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.213 local terms energy: -50.755247 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -268.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.789710 (E_RNA) where: Base-Base interactions energy: -178.134 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.119 local terms energy: -90.537303 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -256.416456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.416456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.416456 (E_RNA) where: Base-Base interactions energy: -165.847 where: short stacking energy: -80.162 Base-Backbone interact. energy: 0.341 local terms energy: -90.909913 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.011 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -212.043740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.043740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.043740 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.009 local terms energy: -80.472989 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -214.729390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729390 (E_RNA) where: Base-Base interactions energy: -135.596 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.005 local terms energy: -79.128857 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -211.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.402276 (E_RNA) where: Base-Base interactions energy: -129.392 where: short stacking energy: -74.379 Base-Backbone interact. energy: 0.081 local terms energy: -82.091801 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -149.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.942759 (E_RNA) where: Base-Base interactions energy: -78.569 where: short stacking energy: -41.643 Base-Backbone interact. energy: -0.084 local terms energy: -71.290602 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -97.412983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.412983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.412983 (E_RNA) where: Base-Base interactions energy: -27.234 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.104 local terms energy: -70.075148 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -109.349841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.349841 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.138 local terms energy: -61.788590 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -78.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.678916 (E_RNA) where: Base-Base interactions energy: -24.622 where: short stacking energy: -19.901 Base-Backbone interact. energy: -0.486 local terms energy: -53.571035 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -3.019 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -97.002638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002638 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.294 local terms energy: -60.353240 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -270.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.773208 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.003 local terms energy: -99.580826 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -28.445 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -258.288077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.288077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.288077 (E_RNA) where: Base-Base interactions energy: -166.726 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.443 local terms energy: -91.119797 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -23.514 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: 127 Temperature: 1.000000 Total energy: -220.140825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.140825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.140825 (E_RNA) where: Base-Base interactions energy: -135.729 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.116 local terms energy: -84.296255 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -223.746680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.746680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.746680 (E_RNA) where: Base-Base interactions energy: -138.716 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.425 local terms energy: -84.605822 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -24.465 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: 127 Temperature: 1.100000 Total energy: -202.048049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.048049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.048049 (E_RNA) where: Base-Base interactions energy: -118.212 where: short stacking energy: -54.940 Base-Backbone interact. energy: -0.002 local terms energy: -83.833957 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -17.497 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -106.407241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.407241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.407241 (E_RNA) where: Base-Base interactions energy: -29.803 where: short stacking energy: -29.519 Base-Backbone interact. energy: 0.328 local terms energy: -76.931787 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -107.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953296 (E_RNA) where: Base-Base interactions energy: -47.028 where: short stacking energy: -44.427 Base-Backbone interact. energy: 2.041 local terms energy: -62.966163 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -5.970 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: 127 Temperature: 1.250000 Total energy: -93.049407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.049407 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -39.830 Base-Backbone interact. energy: 5.664 local terms energy: -58.884188 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -99.625780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625780 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.081 local terms energy: -51.786193 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -91.607294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.607294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.607294 (E_RNA) where: Base-Base interactions energy: -32.474 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.202 local terms energy: -58.930987 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -271.989772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989772 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.013 local terms energy: -93.698667 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -254.619496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.619496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.619496 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -79.423 Base-Backbone interact. energy: 0.815 local terms energy: -87.510142 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -18.757 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -225.650291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.650291 (E_RNA) where: Base-Base interactions energy: -134.035 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.038 local terms energy: -91.577990 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -216.782600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.782600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.782600 (E_RNA) where: Base-Base interactions energy: -130.802 where: short stacking energy: -66.735 Base-Backbone interact. energy: -0.029 local terms energy: -85.950986 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -20.543 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: 128 Temperature: 1.100000 Total energy: -205.422026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422026 (E_RNA) where: Base-Base interactions energy: -120.665 where: short stacking energy: -63.124 Base-Backbone interact. energy: -0.102 local terms energy: -84.655720 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -14.034 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -103.434365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.434365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.434365 (E_RNA) where: Base-Base interactions energy: -38.916 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.092 local terms energy: -64.426254 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.380 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -116.747966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747966 (E_RNA) where: Base-Base interactions energy: -62.508 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.323 local terms energy: -53.917173 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -110.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263130 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.865 local terms energy: -61.592955 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -99.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.590590 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.565 local terms energy: -52.773151 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -8.021 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: 128 Temperature: 1.350000 Total energy: -83.432977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.432977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.432977 (E_RNA) where: Base-Base interactions energy: -31.804 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.256 local terms energy: -51.373172 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -276.689695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.689695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.689695 (E_RNA) where: Base-Base interactions energy: -180.112 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.014 local terms energy: -96.563352 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -231.010124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.010124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.010124 (E_RNA) where: Base-Base interactions energy: -141.144 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.245 local terms energy: -89.620723 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -22.592 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -253.254293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.254293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.254293 (E_RNA) where: Base-Base interactions energy: -168.545 where: short stacking energy: -79.314 Base-Backbone interact. energy: 0.348 local terms energy: -85.057549 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -22.256 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -217.204814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204814 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.114 local terms energy: -80.891619 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -175.694404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.694404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.694404 (E_RNA) where: Base-Base interactions energy: -105.923 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.256 local terms energy: -69.515565 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -1.531 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -108.271713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.271713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.271713 (E_RNA) where: Base-Base interactions energy: -42.949 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.400 local terms energy: -64.922902 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -100.764495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764495 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -18.891 Base-Backbone interact. energy: -0.213 local terms energy: -54.267872 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -117.404887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404887 (E_RNA) where: Base-Base interactions energy: -48.067 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.035 local terms energy: -69.302449 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -91.230958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.230958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.230958 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.079 local terms energy: -58.176886 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -10.151 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -85.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.479083 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.423 local terms energy: -61.397753 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -269.705423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.705423 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.019 local terms energy: -91.376858 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -242.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.971641 (E_RNA) where: Base-Base interactions energy: -149.057 where: short stacking energy: -75.282 Base-Backbone interact. energy: -0.081 local terms energy: -93.833654 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -261.206232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206232 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.329 local terms energy: -90.410626 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -219.602976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602976 (E_RNA) where: Base-Base interactions energy: -141.001 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.520 local terms energy: -78.081711 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -193.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.873724 (E_RNA) where: Base-Base interactions energy: -118.372 where: short stacking energy: -59.694 Base-Backbone interact. energy: -0.037 local terms energy: -75.464987 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -124.978371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.978371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.978371 (E_RNA) where: Base-Base interactions energy: -61.370 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.428 local terms energy: -63.179994 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -95.269250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.269250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.269250 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -22.266 Base-Backbone interact. energy: -0.760 local terms energy: -56.216851 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -2.419 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -109.709331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709331 (E_RNA) where: Base-Base interactions energy: -44.244 where: short stacking energy: -37.069 Base-Backbone interact. energy: -1.069 local terms energy: -64.397015 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -92.298942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.298942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298942 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -25.378 Base-Backbone interact. energy: -0.196 local terms energy: -66.725362 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -92.748395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.748395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.748395 (E_RNA) where: Base-Base interactions energy: -37.229 where: short stacking energy: -34.742 Base-Backbone interact. energy: 0.033 local terms energy: -55.552807 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -274.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.074131 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.058 local terms energy: -95.656174 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -239.120522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.120522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.120522 (E_RNA) where: Base-Base interactions energy: -156.600 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.411 local terms energy: -82.109710 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -219.316209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.316209 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.025 local terms energy: -80.903581 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -208.061940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.061940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.061940 (E_RNA) where: Base-Base interactions energy: -128.573 where: short stacking energy: -63.516 Base-Backbone interact. energy: -0.098 local terms energy: -79.390739 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -206.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.270596 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.500 local terms energy: -74.776648 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.010 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -117.861501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861501 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.004 local terms energy: -73.068631 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -124.662321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.662321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.662321 (E_RNA) where: Base-Base interactions energy: -60.217 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.274 local terms energy: -64.171522 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -103.677974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.677974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.677974 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -37.055 Base-Backbone interact. energy: -0.238 local terms energy: -47.914519 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -101.949894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.949894 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -24.556 Base-Backbone interact. energy: -0.413 local terms energy: -57.077757 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -80.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142305 (E_RNA) where: Base-Base interactions energy: -29.852 where: short stacking energy: -29.852 Base-Backbone interact. energy: 1.559 local terms energy: -51.849023 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -271.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.043265 (E_RNA) where: Base-Base interactions energy: -176.755 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.594 local terms energy: -93.693923 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -259.400575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.400575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.400575 (E_RNA) where: Base-Base interactions energy: -177.976 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.268 local terms energy: -81.156635 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.034 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -218.707511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.707511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707511 (E_RNA) where: Base-Base interactions energy: -135.152 where: short stacking energy: -62.867 Base-Backbone interact. energy: -1.071 local terms energy: -82.485223 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -209.403827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.403827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.403827 (E_RNA) where: Base-Base interactions energy: -135.767 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.147 local terms energy: -73.489303 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -212.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.766779 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.121 local terms energy: -78.704333 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -105.296801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296801 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -40.246 Base-Backbone interact. energy: 0.467 local terms energy: -59.551717 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -111.004437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004437 (E_RNA) where: Base-Base interactions energy: -51.941 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.123 local terms energy: -58.940172 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -98.107636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107636 (E_RNA) where: Base-Base interactions energy: -31.821 where: short stacking energy: -31.821 Base-Backbone interact. energy: 0.380 local terms energy: -66.666102 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -101.383727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.383727 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.163 local terms energy: -57.291753 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -7.846 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -98.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.033847 (E_RNA) where: Base-Base interactions energy: -44.969 where: short stacking energy: -32.321 Base-Backbone interact. energy: 2.703 local terms energy: -55.767828 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -261.657753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.657753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.657753 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.007 local terms energy: -85.479479 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -262.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.917692 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -76.090 Base-Backbone interact. energy: 0.109 local terms energy: -84.011323 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -238.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.378597 (E_RNA) where: Base-Base interactions energy: -154.101 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.005 local terms energy: -84.272687 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -24.601 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -220.188462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188462 (E_RNA) where: Base-Base interactions energy: -137.163 where: short stacking energy: -71.972 Base-Backbone interact. energy: 0.163 local terms energy: -83.187609 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -202.378720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.378720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.378720 (E_RNA) where: Base-Base interactions energy: -128.335 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.047 local terms energy: -73.996583 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -130.205203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.205203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.205203 (E_RNA) where: Base-Base interactions energy: -58.798 where: short stacking energy: -37.202 Base-Backbone interact. energy: -0.202 local terms energy: -71.205323 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -104.561899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.561899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.561899 (E_RNA) where: Base-Base interactions energy: -45.126 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.177 local terms energy: -59.258988 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -99.718103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.718103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.718103 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.113 local terms energy: -64.303507 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -99.266066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266066 (E_RNA) where: Base-Base interactions energy: -38.287 where: short stacking energy: -35.173 Base-Backbone interact. energy: 0.079 local terms energy: -61.057574 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -90.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637409 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -20.472 Base-Backbone interact. energy: -0.130 local terms energy: -48.198750 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -275.110837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.110837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.110837 (E_RNA) where: Base-Base interactions energy: -177.129 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.006 local terms energy: -97.975713 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -256.419875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.419875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.419875 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -77.946 Base-Backbone interact. energy: -0.475 local terms energy: -86.633033 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -231.260907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.260907 (E_RNA) where: Base-Base interactions energy: -141.032 where: short stacking energy: -74.920 Base-Backbone interact. energy: -0.004 local terms energy: -90.224895 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -216.475617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.475617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.475617 (E_RNA) where: Base-Base interactions energy: -134.821 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.049 local terms energy: -81.605673 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -211.697124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.697124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.697124 (E_RNA) where: Base-Base interactions energy: -128.934 where: short stacking energy: -61.451 Base-Backbone interact. energy: 0.321 local terms energy: -83.083462 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -14.874 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -122.409406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.409406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.409406 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -36.332 Base-Backbone interact. energy: -0.182 local terms energy: -67.022330 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -8.059 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -108.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.308143 (E_RNA) where: Base-Base interactions energy: -47.513 where: short stacking energy: -30.134 Base-Backbone interact. energy: 1.592 local terms energy: -62.387089 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -3.231 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -117.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.031949 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.703 local terms energy: -50.450601 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -100.124348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.124348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.124348 (E_RNA) where: Base-Base interactions energy: -41.269 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.167 local terms energy: -58.687592 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -4.630 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -91.109640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.109640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.109640 (E_RNA) where: Base-Base interactions energy: -34.686 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.245 local terms energy: -56.178660 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -14.831 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -270.338208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.338208 (E_RNA) where: Base-Base interactions energy: -179.027 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.111 local terms energy: -91.200568 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -250.664478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.664478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.664478 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.788 local terms energy: -89.522893 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -214.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.095854 (E_RNA) where: Base-Base interactions energy: -132.348 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.158 local terms energy: -81.589967 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -199.616127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.616127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.616127 (E_RNA) where: Base-Base interactions energy: -124.397 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.206 local terms energy: -75.013316 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -14.928 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -233.207639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.207639 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -75.877 Base-Backbone interact. energy: -1.060 local terms energy: -83.930113 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -117.191811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.191811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.191811 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -41.429 Base-Backbone interact. energy: -0.561 local terms energy: -66.545722 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -106.529006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.529006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529006 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -42.080 Base-Backbone interact. energy: 4.907 local terms energy: -64.977780 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -94.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.496552 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.158 local terms energy: -59.782134 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -93.062002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.062002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.062002 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -19.962 Base-Backbone interact. energy: -0.523 local terms energy: -45.519968 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -89.484185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.484185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.484185 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -19.380 Base-Backbone interact. energy: -0.037 local terms energy: -54.644054 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -3.842 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -265.339073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.339073 (E_RNA) where: Base-Base interactions energy: -176.044 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.477 local terms energy: -88.818971 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -269.942925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942925 (E_RNA) where: Base-Base interactions energy: -180.740 where: short stacking energy: -88.049 Base-Backbone interact. energy: -0.051 local terms energy: -89.151998 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -225.494384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.494384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.494384 (E_RNA) where: Base-Base interactions energy: -141.657 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.099 local terms energy: -83.738622 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -23.947 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -204.965648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965648 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -72.760 Base-Backbone interact. energy: 1.010 local terms energy: -85.215992 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -22.707 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -123.535963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.535963 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.989 local terms energy: -67.165658 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.008 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -207.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.928823 (E_RNA) where: Base-Base interactions energy: -128.523 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.017 local terms energy: -79.388099 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -97.126123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.126123 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.909 local terms energy: -60.592952 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -0.255 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -101.550907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550907 (E_RNA) where: Base-Base interactions energy: -29.993 where: short stacking energy: -26.185 Base-Backbone interact. energy: 0.503 local terms energy: -72.061197 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -99.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.675659 (E_RNA) where: Base-Base interactions energy: -45.698 where: short stacking energy: -38.658 Base-Backbone interact. energy: 2.743 local terms energy: -56.720283 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -6.896 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -83.928514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.928514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.928514 (E_RNA) where: Base-Base interactions energy: -34.947 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.064 local terms energy: -48.917137 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -268.521159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.521159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521159 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -81.852 Base-Backbone interact. energy: 0.192 local terms energy: -82.114897 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -22.720 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -262.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.597978 (E_RNA) where: Base-Base interactions energy: -171.767 where: short stacking energy: -83.379 Base-Backbone interact. energy: 0.114 local terms energy: -90.944951 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -22.681 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -224.610052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.610052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610052 (E_RNA) where: Base-Base interactions energy: -137.677 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.119 local terms energy: -86.814102 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -225.227031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.227031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.227031 (E_RNA) where: Base-Base interactions energy: -130.802 where: short stacking energy: -64.072 Base-Backbone interact. energy: -0.156 local terms energy: -94.268914 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -21.013 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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -117.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.673023 (E_RNA) where: Base-Base interactions energy: -39.574 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.098 local terms energy: -78.000853 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -14.521 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -200.084149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.084149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.084149 (E_RNA) where: Base-Base interactions energy: -123.899 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.284 local terms energy: -75.901032 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -117.128132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.128132 (E_RNA) where: Base-Base interactions energy: -43.710 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.469 local terms energy: -72.949562 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -91.667620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667620 (E_RNA) where: Base-Base interactions energy: -31.525 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.074 local terms energy: -60.068068 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -89.389846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.389846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.389846 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -23.283 Base-Backbone interact. energy: 0.103 local terms energy: -60.653178 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -91.341176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.341176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.341176 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -21.399 Base-Backbone interact. energy: -0.227 local terms energy: -53.020057 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -265.006138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.006138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.006138 (E_RNA) where: Base-Base interactions energy: -171.439 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.626 local terms energy: -92.941372 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.026 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -264.412512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.412512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.412512 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.048 local terms energy: -89.822454 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -224.045611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.045611 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.283 local terms energy: -85.884330 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -211.076754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.076754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.076754 (E_RNA) where: Base-Base interactions energy: -131.877 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.101 local terms energy: -79.098957 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -204.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.730277 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -62.538 Base-Backbone interact. energy: 0.315 local terms energy: -74.449520 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -16.395 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -127.594083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.594083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.594083 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.143 local terms energy: -55.781497 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -4.188 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -98.859260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.859260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.859260 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.838 local terms energy: -62.402063 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -105.690342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.690342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.690342 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.158 local terms energy: -59.241616 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -8.525 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -95.256273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.256273 (E_RNA) where: Base-Base interactions energy: -45.055 where: short stacking energy: -30.186 Base-Backbone interact. energy: -0.118 local terms energy: -50.083107 where: bonds (distance) C4'-P energy: -5.445 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -94.161280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.161280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.161280 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.337 local terms energy: -55.560210 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -264.937725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.937725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.937725 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -78.090 Base-Backbone interact. energy: 0.034 local terms energy: -88.241276 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -267.334891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.334891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.334891 (E_RNA) where: Base-Base interactions energy: -179.804 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.124 local terms energy: -87.407062 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -235.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.552017 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.016 local terms energy: -90.232915 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -25.384 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -217.101241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101241 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.009 local terms energy: -73.781526 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -198.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.392972 (E_RNA) where: Base-Base interactions energy: -115.012 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.081 local terms energy: -83.299835 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -115.203555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.203555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.203555 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.055 local terms energy: -69.866446 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -97.418265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.418265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.418265 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -25.014 Base-Backbone interact. energy: -0.045 local terms energy: -56.443329 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -99.706668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.706668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.706668 (E_RNA) where: Base-Base interactions energy: -36.143 where: short stacking energy: -22.533 Base-Backbone interact. energy: 0.274 local terms energy: -63.837721 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -95.164981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.164981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.164981 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -29.951 Base-Backbone interact. energy: 0.634 local terms energy: -59.940744 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -82.821629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.821629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.821629 (E_RNA) where: Base-Base interactions energy: -28.143 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.497 local terms energy: -54.181880 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -266.481579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.481579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481579 (E_RNA) where: Base-Base interactions energy: -175.987 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.113 local terms energy: -90.381980 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.459 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -260.770070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770070 (E_RNA) where: Base-Base interactions energy: -173.497 where: short stacking energy: -76.342 Base-Backbone interact. energy: 1.107 local terms energy: -88.380838 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -213.694100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.694100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.694100 (E_RNA) where: Base-Base interactions energy: -130.205 where: short stacking energy: -65.869 Base-Backbone interact. energy: -0.800 local terms energy: -82.688771 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -233.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.326033 (E_RNA) where: Base-Base interactions energy: -148.035 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.003 local terms energy: -85.287994 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -223.336879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.336879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.336879 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.079 local terms energy: -86.287242 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -127.960792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.960792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.960792 (E_RNA) where: Base-Base interactions energy: -62.840 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.197 local terms energy: -64.924330 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -10.672 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -109.774422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774422 (E_RNA) where: Base-Base interactions energy: -45.180 where: short stacking energy: -22.580 Base-Backbone interact. energy: -0.056 local terms energy: -64.538659 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -100.974266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.974266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974266 (E_RNA) where: Base-Base interactions energy: -44.094 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.245 local terms energy: -56.636082 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -98.078208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.078208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.078208 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -38.896 Base-Backbone interact. energy: 1.129 local terms energy: -58.764582 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.991900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.991900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.991900 (E_RNA) where: Base-Base interactions energy: -16.118 where: short stacking energy: -15.732 Base-Backbone interact. energy: -0.289 local terms energy: -63.585037 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -268.523412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523412 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.128 local terms energy: -96.771249 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -230.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.470300 (E_RNA) where: Base-Base interactions energy: -145.299 where: short stacking energy: -81.234 Base-Backbone interact. energy: 0.612 local terms energy: -85.783008 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -249.970173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.970173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970173 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.274 local terms energy: -85.365366 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -22.396 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -228.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.463506 (E_RNA) where: Base-Base interactions energy: -143.792 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.148 local terms energy: -84.523705 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -22.316 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -203.751245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.751245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.751245 (E_RNA) where: Base-Base interactions energy: -118.938 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.009 local terms energy: -84.803749 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -20.527 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: 141 Temperature: 1.150000 Total energy: -110.174592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.174592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.174592 (E_RNA) where: Base-Base interactions energy: -38.423 where: short stacking energy: -35.005 Base-Backbone interact. energy: 0.788 local terms energy: -72.539960 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.355 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -105.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.797635 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -32.498 Base-Backbone interact. energy: -0.118 local terms energy: -63.995911 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -101.239155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.239155 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -24.466 Base-Backbone interact. energy: -0.394 local terms energy: -57.008555 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -106.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.475687 (E_RNA) where: Base-Base interactions energy: -51.538 where: short stacking energy: -39.502 Base-Backbone interact. energy: -0.503 local terms energy: -54.434105 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -102.462365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.462365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.462365 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.316 local terms energy: -58.247029 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -264.720867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.720867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.720867 (E_RNA) where: Base-Base interactions energy: -169.579 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.121 local terms energy: -95.021013 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -227.612527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.612527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.612527 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -77.245 Base-Backbone interact. energy: 0.696 local terms energy: -80.234862 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -20.229 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -211.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.189913 (E_RNA) where: Base-Base interactions energy: -123.490 where: short stacking energy: -66.339 Base-Backbone interact. energy: 1.250 local terms energy: -88.950748 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -222.863226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.863226 (E_RNA) where: Base-Base interactions energy: -146.620 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.916 local terms energy: -75.327460 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -17.827 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -194.885653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.885653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.885653 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.070 local terms energy: -72.159174 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -109.823887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.823887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.823887 (E_RNA) where: Base-Base interactions energy: -50.133 where: short stacking energy: -32.763 Base-Backbone interact. energy: 2.215 local terms energy: -61.905413 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -5.482 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -127.908007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.908007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.908007 (E_RNA) where: Base-Base interactions energy: -52.901 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.145 local terms energy: -74.862306 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -89.880051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.880051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.880051 (E_RNA) where: Base-Base interactions energy: -32.154 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.275 local terms energy: -57.451628 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.981 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -97.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.293596 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.362 local terms energy: -57.125195 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -85.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.283706 (E_RNA) where: Base-Base interactions energy: -31.073 where: short stacking energy: -20.020 Base-Backbone interact. energy: 2.667 local terms energy: -56.877611 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -2.541 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -265.575391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.575391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.575391 (E_RNA) where: Base-Base interactions energy: -163.782 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.010 local terms energy: -101.783492 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -221.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.524850 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.051 local terms energy: -83.901290 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -206.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.289552 (E_RNA) where: Base-Base interactions energy: -129.270 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.253 local terms energy: -76.766202 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -14.015 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -214.070381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.070381 (E_RNA) where: Base-Base interactions energy: -132.159 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.703 local terms energy: -81.208134 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -213.863778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.863778 (E_RNA) where: Base-Base interactions energy: -137.833 where: short stacking energy: -61.365 Base-Backbone interact. energy: -0.378 local terms energy: -75.652517 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.977 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -102.692634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.692634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.692634 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -31.957 Base-Backbone interact. energy: -0.052 local terms energy: -69.628806 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -105.132135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132135 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -31.260 Base-Backbone interact. energy: 0.625 local terms energy: -65.857163 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -94.689569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.689569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.689569 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -27.731 Base-Backbone interact. energy: -1.508 local terms energy: -51.711763 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -89.897397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.897397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.897397 (E_RNA) where: Base-Base interactions energy: -31.974 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.207 local terms energy: -57.716548 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -83.503230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.503230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.503230 (E_RNA) where: Base-Base interactions energy: -26.527 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.060 local terms energy: -56.916120 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -265.469649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469649 (E_RNA) where: Base-Base interactions energy: -171.098 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.001 local terms energy: -94.370446 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -225.844774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.844774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.844774 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.621 local terms energy: -92.038097 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -209.888950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888950 (E_RNA) where: Base-Base interactions energy: -128.510 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.017 local terms energy: -81.361169 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.053 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -207.512360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.512360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.512360 (E_RNA) where: Base-Base interactions energy: -122.283 where: short stacking energy: -62.467 Base-Backbone interact. energy: 0.104 local terms energy: -85.333442 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -219.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.273285 (E_RNA) where: Base-Base interactions energy: -138.783 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.305 local terms energy: -80.185139 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -124.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677340 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -34.436 Base-Backbone interact. energy: -0.129 local terms energy: -59.083460 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.989 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -100.546601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.546601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.546601 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -37.219 Base-Backbone interact. energy: -0.048 local terms energy: -63.279770 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -98.554211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.554211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.554211 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.426 local terms energy: -55.627900 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: 3.811 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -99.461328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.461328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461328 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.049 local terms energy: -63.944579 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -85.245790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.245790 (E_RNA) where: Base-Base interactions energy: -24.316 where: short stacking energy: -24.316 Base-Backbone interact. energy: -0.191 local terms energy: -60.738277 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -267.716240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.716240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.716240 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.038 local terms energy: -91.233472 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -26.101 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -220.917512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.917512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.917512 (E_RNA) where: Base-Base interactions energy: -128.798 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.110 local terms energy: -92.009258 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -226.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.665011 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -72.664 Base-Backbone interact. energy: -0.035 local terms energy: -83.350937 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -23.710 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -225.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866524 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.385 local terms energy: -84.496329 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -204.860801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.860801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.860801 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.179 local terms energy: -78.270592 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -141.477444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.477444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.477444 (E_RNA) where: Base-Base interactions energy: -82.722 where: short stacking energy: -33.525 Base-Backbone interact. energy: -0.053 local terms energy: -58.701701 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -105.124011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.124011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.124011 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.907 local terms energy: -71.583041 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -101.168882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.168882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.168882 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -35.877 Base-Backbone interact. energy: -0.105 local terms energy: -56.870454 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -105.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722314 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.010 local terms energy: -50.620740 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.312308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.312308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312308 (E_RNA) where: Base-Base interactions energy: -33.083 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.109 local terms energy: -51.120063 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -275.562004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.562004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.562004 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.004 local terms energy: -97.364196 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -239.250871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250871 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -74.282 Base-Backbone interact. energy: -0.771 local terms energy: -90.175693 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -238.573416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.573416 (E_RNA) where: Base-Base interactions energy: -146.144 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.003 local terms energy: -92.425818 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -220.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073751 (E_RNA) where: Base-Base interactions energy: -141.473 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.675 local terms energy: -77.926339 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -20.505 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -204.396722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.396722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.396722 (E_RNA) where: Base-Base interactions energy: -123.484 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.008 local terms energy: -80.904695 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.033 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -153.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.287368 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.393 local terms energy: -65.529070 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -95.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.042713 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.181 local terms energy: -54.619360 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -111.882381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.882381 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.194 local terms energy: -64.475333 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -93.672329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.672329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.672329 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.277 local terms energy: -64.942723 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -84.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.526577 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.050 local terms energy: -52.823949 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -270.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.836778 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.034 local terms energy: -90.589459 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -230.624068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.624068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.624068 (E_RNA) where: Base-Base interactions energy: -144.234 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.004 local terms energy: -86.386182 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -210.373623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.373623 (E_RNA) where: Base-Base interactions energy: -133.046 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.088 local terms energy: -77.239599 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -211.109387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109387 (E_RNA) where: Base-Base interactions energy: -128.530 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.527 local terms energy: -82.051752 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -15.357 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -216.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591621 (E_RNA) where: Base-Base interactions energy: -137.570 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.090 local terms energy: -78.931535 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -14.423 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -106.766974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.766974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.766974 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.097 local terms energy: -65.965158 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -105.237232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.237232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237232 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.307 local terms energy: -58.192340 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -100.606554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.606554 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.454 local terms energy: -61.417231 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -88.707957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.707957 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -23.545 Base-Backbone interact. energy: 4.111 local terms energy: -47.705870 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -113.864274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.864274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.864274 (E_RNA) where: Base-Base interactions energy: -53.874 where: short stacking energy: -24.337 Base-Backbone interact. energy: 0.831 local terms energy: -60.820839 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -271.462772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.462772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462772 (E_RNA) where: Base-Base interactions energy: -178.430 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.012 local terms energy: -93.020825 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -237.096097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.096097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.096097 (E_RNA) where: Base-Base interactions energy: -149.942 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.020 local terms energy: -87.133648 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -23.321 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -221.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.917854 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.481 local terms energy: -90.464993 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -216.933745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.933745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.933745 (E_RNA) where: Base-Base interactions energy: -126.628 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.115 local terms energy: -90.190956 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.596 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -176.812834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.812834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.812834 (E_RNA) where: Base-Base interactions energy: -101.339 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.028 local terms energy: -75.445711 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -12.158 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -106.350091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.350091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.350091 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.430 local terms energy: -60.671569 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -113.181193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.181193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.181193 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -38.189 Base-Backbone interact. energy: -0.146 local terms energy: -58.308400 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -95.929249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.929249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.929249 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.506 local terms energy: -58.102974 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -1.368 tors. eta vs tors. theta energy: -7.195 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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -92.592765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.592765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592765 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.260 local terms energy: -55.595137 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -89.831245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.831245 (E_RNA) where: Base-Base interactions energy: -53.160 where: short stacking energy: -23.784 Base-Backbone interact. energy: -0.354 local terms energy: -36.316626 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -266.683192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.683192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.683192 (E_RNA) where: Base-Base interactions energy: -171.505 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.001 local terms energy: -95.177058 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -24.586 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: 149 Temperature: 0.950000 Total energy: -234.304082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.304082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.304082 (E_RNA) where: Base-Base interactions energy: -152.266 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.100 local terms energy: -81.938526 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -231.767579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.767579 (E_RNA) where: Base-Base interactions energy: -140.674 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.001 local terms energy: -91.091973 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -222.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066582 (E_RNA) where: Base-Base interactions energy: -140.913 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.111 local terms energy: -81.043301 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -161.649659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.649659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.649659 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -53.464 Base-Backbone interact. energy: 0.938 local terms energy: -70.598193 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -116.652164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.652164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.652164 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -37.804 Base-Backbone interact. energy: 1.204 local terms energy: -67.606659 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -8.105 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -123.144520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.144520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.144520 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.245 local terms energy: -62.869270 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -101.360507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.360507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.360507 (E_RNA) where: Base-Base interactions energy: -37.659 where: short stacking energy: -21.482 Base-Backbone interact. energy: -0.164 local terms energy: -63.537379 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.054 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -85.192917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.192917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.192917 (E_RNA) where: Base-Base interactions energy: -32.094 where: short stacking energy: -32.558 Base-Backbone interact. energy: 2.895 local terms energy: -55.994188 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -82.638812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.638812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.638812 (E_RNA) where: Base-Base interactions energy: -24.479 where: short stacking energy: -24.296 Base-Backbone interact. energy: 0.081 local terms energy: -58.241426 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -241.562773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.562773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.562773 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -76.760 Base-Backbone interact. energy: -0.004 local terms energy: -94.083981 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -24.821 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -267.278178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.278178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.278178 (E_RNA) where: Base-Base interactions energy: -172.114 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.004 local terms energy: -95.160226 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -215.681568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.681568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681568 (E_RNA) where: Base-Base interactions energy: -124.000 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.105 local terms energy: -91.577129 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -229.264493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264493 (E_RNA) where: Base-Base interactions energy: -145.839 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.003 local terms energy: -83.422493 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -182.580620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.580620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.580620 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.484 local terms energy: -76.827346 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -123.941944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.941944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.941944 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.194 local terms energy: -77.173156 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -14.327 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -109.500468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.500468 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.678 local terms energy: -62.096034 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -113.329925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.329925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329925 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.314 local terms energy: -77.041260 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -113.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357937 (E_RNA) where: Base-Base interactions energy: -51.440 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.502 local terms energy: -61.416348 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -11.900 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -102.526838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.526838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.526838 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -38.115 Base-Backbone interact. energy: 0.277 local terms energy: -55.565364 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -4.692 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -251.394342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.394342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.394342 (E_RNA) where: Base-Base interactions energy: -157.028 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.377 local terms energy: -93.988667 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -260.261897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.261897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261897 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.273 local terms energy: -88.618541 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -233.867930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.867930 (E_RNA) where: Base-Base interactions energy: -140.006 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.024 local terms energy: -93.837525 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.425 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -220.772625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772625 (E_RNA) where: Base-Base interactions energy: -140.914 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.070 local terms energy: -79.788501 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -21.702 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -186.447105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.447105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.447105 (E_RNA) where: Base-Base interactions energy: -102.149 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.209 local terms energy: -84.089791 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -125.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.268734 (E_RNA) where: Base-Base interactions energy: -50.440 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.009 local terms energy: -74.819637 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -9.573 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -112.535345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.535345 (E_RNA) where: Base-Base interactions energy: -43.873 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.132 local terms energy: -68.530474 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -11.295 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -126.933571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933571 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -36.781 Base-Backbone interact. energy: -1.137 local terms energy: -71.126373 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -98.691409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.691409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691409 (E_RNA) where: Base-Base interactions energy: -36.834 where: short stacking energy: -28.658 Base-Backbone interact. energy: 0.475 local terms energy: -62.332917 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -82.821459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.821459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.821459 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -27.788 Base-Backbone interact. energy: 1.760 local terms energy: -51.652323 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -277.142443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.142443 (E_RNA) where: Base-Base interactions energy: -185.710 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.004 local terms energy: -91.429070 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -237.179291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179291 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.042 local terms energy: -95.243930 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -210.102001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.102001 (E_RNA) where: Base-Base interactions energy: -127.377 where: short stacking energy: -71.895 Base-Backbone interact. energy: 0.792 local terms energy: -83.517237 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -18.560 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -224.723707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.723707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.723707 (E_RNA) where: Base-Base interactions energy: -137.046 where: short stacking energy: -77.190 Base-Backbone interact. energy: 0.540 local terms energy: -88.217928 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -202.936745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.936745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.936745 (E_RNA) where: Base-Base interactions energy: -122.812 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.070 local terms energy: -80.054914 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -122.827318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.827318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.827318 (E_RNA) where: Base-Base interactions energy: -64.955 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.040 local terms energy: -57.832299 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -3.961 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: 152 Temperature: 1.200000 Total energy: -102.936982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.936982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936982 (E_RNA) where: Base-Base interactions energy: -58.158 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.288 local terms energy: -44.490610 where: bonds (distance) C4'-P energy: -7.078 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: 1.723 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: 152 Temperature: 1.250000 Total energy: -106.125914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125914 (E_RNA) where: Base-Base interactions energy: -43.183 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.156 local terms energy: -62.786645 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -2.670 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -98.271471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.271471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.271471 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.294 local terms energy: -54.259277 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.730 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -80.043008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.043008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.043008 (E_RNA) where: Base-Base interactions energy: -23.132 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.658 local terms energy: -56.252873 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -7.395 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -269.581690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.581690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.581690 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -92.151 Base-Backbone interact. energy: -0.222 local terms energy: -94.230073 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -221.875304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.875304 (E_RNA) where: Base-Base interactions energy: -137.140 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.163 local terms energy: -84.571984 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -241.245543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245543 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -76.196 Base-Backbone interact. energy: -0.014 local terms energy: -89.604017 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -217.102972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102972 (E_RNA) where: Base-Base interactions energy: -141.883 where: short stacking energy: -70.443 Base-Backbone interact. energy: -0.132 local terms energy: -75.087931 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -10.500 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -217.012805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.012805 (E_RNA) where: Base-Base interactions energy: -135.295 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.022 local terms energy: -81.696551 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -117.173434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.173434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.173434 (E_RNA) where: Base-Base interactions energy: -45.812 where: short stacking energy: -45.812 Base-Backbone interact. energy: -0.083 local terms energy: -71.278096 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -105.295100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295100 (E_RNA) where: Base-Base interactions energy: -51.280 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.794 local terms energy: -53.220983 where: bonds (distance) C4'-P energy: -6.169 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -111.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.341951 (E_RNA) where: Base-Base interactions energy: -43.759 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.270 local terms energy: -67.313290 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -93.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.422089 (E_RNA) where: Base-Base interactions energy: -40.974 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.040 local terms energy: -52.407946 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -8.269 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -79.367053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.367053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.367053 (E_RNA) where: Base-Base interactions energy: -23.874 where: short stacking energy: -10.313 Base-Backbone interact. energy: -0.298 local terms energy: -55.195228 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -270.814391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.814391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.814391 (E_RNA) where: Base-Base interactions energy: -176.504 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.053 local terms energy: -94.256727 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -221.566685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.566685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.566685 (E_RNA) where: Base-Base interactions energy: -142.134 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.304 local terms energy: -79.128713 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -234.133719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.133719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.133719 (E_RNA) where: Base-Base interactions energy: -149.638 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.012 local terms energy: -84.483325 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -20.493 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -235.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.934409 (E_RNA) where: Base-Base interactions energy: -149.771 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.019 local terms energy: -86.144085 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -20.914 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -204.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.116872 (E_RNA) where: Base-Base interactions energy: -129.313 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.023 local terms energy: -74.780737 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -139.929175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.929175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.929175 (E_RNA) where: Base-Base interactions energy: -82.635 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.012 local terms energy: -57.282781 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -99.917444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.917444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.917444 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.385 local terms energy: -57.250962 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -98.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.624088 (E_RNA) where: Base-Base interactions energy: -42.491 where: short stacking energy: -42.491 Base-Backbone interact. energy: -0.270 local terms energy: -55.862927 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -96.190823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.190823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.190823 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -29.272 Base-Backbone interact. energy: -0.164 local terms energy: -45.786069 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -99.435265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.435265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.435265 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.113 local terms energy: -53.524583 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: 0.376 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -276.509877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509877 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -90.366 Base-Backbone interact. energy: 0.439 local terms energy: -93.409032 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -24.536 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -233.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749261 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -76.404 Base-Backbone interact. energy: -0.039 local terms energy: -87.586774 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -215.752645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.752645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.752645 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.283 local terms energy: -82.741821 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -195.353513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.353513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.353513 (E_RNA) where: Base-Base interactions energy: -119.145 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.052 local terms energy: -76.156560 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -213.225545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.225545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225545 (E_RNA) where: Base-Base interactions energy: -129.342 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.257 local terms energy: -83.626661 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -117.177369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.177369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.177369 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -46.281 Base-Backbone interact. energy: -0.105 local terms energy: -66.708400 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -6.214 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -119.723882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.723882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.723882 (E_RNA) where: Base-Base interactions energy: -63.508 where: short stacking energy: -23.695 Base-Backbone interact. energy: -0.419 local terms energy: -55.797086 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -118.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.045880 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -41.722 Base-Backbone interact. energy: 1.120 local terms energy: -68.246992 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -8.199 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -124.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.724332 (E_RNA) where: Base-Base interactions energy: -69.642 where: short stacking energy: -19.648 Base-Backbone interact. energy: 0.180 local terms energy: -55.262788 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: 5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -87.064549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.064549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.064549 (E_RNA) where: Base-Base interactions energy: -30.289 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.041 local terms energy: -56.734561 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -232.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.910534 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -76.318 Base-Backbone interact. energy: -1.392 local terms energy: -78.509990 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -19.992 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -270.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.142670 (E_RNA) where: Base-Base interactions energy: -178.561 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.001 local terms energy: -91.581076 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -230.766960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.766960 (E_RNA) where: Base-Base interactions energy: -138.836 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.085 local terms energy: -91.845542 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.338 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -205.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.143395 (E_RNA) where: Base-Base interactions energy: -135.542 where: short stacking energy: -63.132 Base-Backbone interact. energy: 0.978 local terms energy: -70.579989 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -205.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.322277 (E_RNA) where: Base-Base interactions energy: -135.966 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.125 local terms energy: -69.231294 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -2.533 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -108.173452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173452 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.089 local terms energy: -69.633001 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.024 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -95.885020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.885020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.885020 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.145 local terms energy: -54.157705 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -105.526018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526018 (E_RNA) where: Base-Base interactions energy: -34.533 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.047 local terms energy: -70.945480 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -94.281074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.281074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.281074 (E_RNA) where: Base-Base interactions energy: -33.957 where: short stacking energy: -33.489 Base-Backbone interact. energy: -0.207 local terms energy: -60.116670 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -81.406361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.406361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.406361 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -17.979 Base-Backbone interact. energy: 1.564 local terms energy: -46.698841 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -223.055269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.055269 (E_RNA) where: Base-Base interactions energy: -144.497 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.127 local terms energy: -78.431188 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -20.579 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -258.277391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.277391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.277391 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.071 local terms energy: -93.786535 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -25.617 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -226.586864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.586864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.586864 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.043 local terms energy: -82.514604 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -23.235 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -212.637481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.637481 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.962 local terms energy: -75.411084 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -199.093535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.093535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.093535 (E_RNA) where: Base-Base interactions energy: -124.193 where: short stacking energy: -63.747 Base-Backbone interact. energy: 0.102 local terms energy: -75.001945 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -15.532 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -128.701938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.701938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.701938 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.079 local terms energy: -63.423090 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -99.859713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.859713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.859713 (E_RNA) where: Base-Base interactions energy: -34.868 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.067 local terms energy: -64.925553 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -102.520450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.520450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.520450 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.207 local terms energy: -65.027082 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -92.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.802731 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.253 local terms energy: -60.822645 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -83.790312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.790312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.790312 (E_RNA) where: Base-Base interactions energy: -30.152 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.331 local terms energy: -53.308197 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -266.275079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.275079 (E_RNA) where: Base-Base interactions energy: -174.068 where: short stacking energy: -83.547 Base-Backbone interact. energy: 0.833 local terms energy: -93.039418 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -231.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.300803 (E_RNA) where: Base-Base interactions energy: -145.521 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.091 local terms energy: -85.688872 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.317 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -231.831541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.831541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.831541 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.010 local terms energy: -88.484636 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -209.818157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.818157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.818157 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.238 local terms energy: -87.568902 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -182.887559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.887559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.887559 (E_RNA) where: Base-Base interactions energy: -113.893 where: short stacking energy: -61.827 Base-Backbone interact. energy: 2.198 local terms energy: -71.192681 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -143.568953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.568953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.568953 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.253 local terms energy: -62.025342 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -5.771 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -129.491298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.491298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.491298 (E_RNA) where: Base-Base interactions energy: -60.631 where: short stacking energy: -43.201 Base-Backbone interact. energy: -0.379 local terms energy: -68.481751 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -94.660810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.660810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.660810 (E_RNA) where: Base-Base interactions energy: -32.379 where: short stacking energy: -32.379 Base-Backbone interact. energy: -0.226 local terms energy: -62.055982 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -103.806948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.806948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.806948 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -37.454 Base-Backbone interact. energy: -0.649 local terms energy: -65.703275 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -96.966710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.966710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966710 (E_RNA) where: Base-Base interactions energy: -34.320 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.112 local terms energy: -62.534186 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -272.032665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.032665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.032665 (E_RNA) where: Base-Base interactions energy: -183.082 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.011 local terms energy: -88.940114 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -216.292182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292182 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -72.948 Base-Backbone interact. energy: 0.391 local terms energy: -76.226412 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -228.239825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.239825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.239825 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -75.993 Base-Backbone interact. energy: -0.078 local terms energy: -83.293963 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -214.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.334716 (E_RNA) where: Base-Base interactions energy: -130.197 where: short stacking energy: -68.020 Base-Backbone interact. energy: 0.608 local terms energy: -84.745969 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -188.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087916 (E_RNA) where: Base-Base interactions energy: -111.039 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.694 local terms energy: -76.355150 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -17.072 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: 159 Temperature: 1.150000 Total energy: -120.564311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.564311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.564311 (E_RNA) where: Base-Base interactions energy: -55.595 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.029 local terms energy: -64.940354 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -117.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.956568 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.181 local terms energy: -67.170099 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -110.080388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080388 (E_RNA) where: Base-Base interactions energy: -50.331 where: short stacking energy: -36.948 Base-Backbone interact. energy: -0.467 local terms energy: -59.282709 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -8.509 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: 159 Temperature: 1.300000 Total energy: -95.918296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.918296 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.136 local terms energy: -63.231463 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -83.882160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.882160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.882160 (E_RNA) where: Base-Base interactions energy: -35.880 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.159 local terms energy: -47.842287 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: 0.811 tors. eta vs tors. theta energy: -6.718 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -269.271774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.271774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.271774 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -89.754 Base-Backbone interact. energy: 2.125 local terms energy: -99.330414 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -218.860377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.860377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.860377 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.003 local terms energy: -77.122038 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -221.923744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.923744 (E_RNA) where: Base-Base interactions energy: -138.376 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.516 local terms energy: -83.032215 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -21.328 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -210.301336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.301336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301336 (E_RNA) where: Base-Base interactions energy: -129.487 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.081 local terms energy: -80.733318 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -19.386 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -130.745701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.745701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.745701 (E_RNA) where: Base-Base interactions energy: -73.028 where: short stacking energy: -37.057 Base-Backbone interact. energy: 0.012 local terms energy: -57.730275 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -199.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.341717 (E_RNA) where: Base-Base interactions energy: -122.650 where: short stacking energy: -62.657 Base-Backbone interact. energy: 2.679 local terms energy: -79.370816 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -17.074 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -117.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.068745 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.361 local terms energy: -56.737188 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -96.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.739196 (E_RNA) where: Base-Base interactions energy: -27.382 where: short stacking energy: -21.653 Base-Backbone interact. energy: -0.152 local terms energy: -69.204986 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -8.514 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: 160 Temperature: 1.300000 Total energy: -91.464813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.464813 (E_RNA) where: Base-Base interactions energy: -32.710 where: short stacking energy: -31.927 Base-Backbone interact. energy: -0.023 local terms energy: -58.731871 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -90.990791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.990791 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.162 local terms energy: -56.475860 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -3.285 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -272.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.148569 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.018 local terms energy: -92.714954 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -235.946699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.946699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946699 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.197 local terms energy: -87.022599 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -24.469 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -221.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.702446 (E_RNA) where: Base-Base interactions energy: -134.220 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.623 local terms energy: -86.859692 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -19.975 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -210.165198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.165198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.165198 (E_RNA) where: Base-Base interactions energy: -125.793 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.028 local terms energy: -84.343396 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -141.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.757519 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -34.270 Base-Backbone interact. energy: -1.152 local terms energy: -65.864822 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -190.700288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.700288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.700288 (E_RNA) where: Base-Base interactions energy: -109.450 where: short stacking energy: -54.253 Base-Backbone interact. energy: 0.132 local terms energy: -81.383009 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -109.846009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.846009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.846009 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.178 local terms energy: -63.966780 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -95.757205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.757205 (E_RNA) where: Base-Base interactions energy: -33.727 where: short stacking energy: -29.998 Base-Backbone interact. energy: 0.098 local terms energy: -62.127782 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -0.464 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -92.591754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.591754 (E_RNA) where: Base-Base interactions energy: -22.569 where: short stacking energy: -22.569 Base-Backbone interact. energy: -0.035 local terms energy: -69.987584 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -87.787173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.787173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.787173 (E_RNA) where: Base-Base interactions energy: -29.852 where: short stacking energy: -29.852 Base-Backbone interact. energy: -0.218 local terms energy: -57.717681 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -6.915 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -272.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.947867 (E_RNA) where: Base-Base interactions energy: -178.166 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.005 local terms energy: -94.776734 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -224.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.008737 (E_RNA) where: Base-Base interactions energy: -136.178 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.004 local terms energy: -87.826861 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -241.949216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.949216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.949216 (E_RNA) where: Base-Base interactions energy: -158.956 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.010 local terms energy: -82.984039 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -221.354581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354581 (E_RNA) where: Base-Base interactions energy: -141.425 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.980 local terms energy: -78.949431 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.213 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -219.138059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.138059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.138059 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.009 local terms energy: -80.424415 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -23.697 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -140.383507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.383507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.383507 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -53.489 Base-Backbone interact. energy: -0.437 local terms energy: -70.227499 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -10.558 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -107.078659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078659 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.203 local terms energy: -59.577503 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -167.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.907063 (E_RNA) where: Base-Base interactions energy: -97.511 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.024 local terms energy: -70.371927 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -96.735108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735108 (E_RNA) where: Base-Base interactions energy: -35.351 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.134 local terms energy: -61.249560 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -3.530 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -92.411660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.411660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.411660 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -19.848 Base-Backbone interact. energy: -0.395 local terms energy: -60.913688 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -271.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.449029 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.017 local terms energy: -96.145138 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -239.175445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.175445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.175445 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.580 local terms energy: -94.738985 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -223.352677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.352677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.352677 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -77.141 Base-Backbone interact. energy: 1.080 local terms energy: -81.045507 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -228.561451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561451 (E_RNA) where: Base-Base interactions energy: -140.104 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.026 local terms energy: -88.431068 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -24.807 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -212.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.625517 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.216 local terms energy: -83.965336 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -115.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.576630 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.137 local terms energy: -60.081828 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -110.894924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.894924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.894924 (E_RNA) where: Base-Base interactions energy: -41.028 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.172 local terms energy: -69.695047 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -7.648 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -167.853208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.853208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.853208 (E_RNA) where: Base-Base interactions energy: -102.007 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.187 local terms energy: -65.659098 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -12.394 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -101.300479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.300479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.300479 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -32.462 Base-Backbone interact. energy: 0.310 local terms energy: -67.854493 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -84.907913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907913 (E_RNA) where: Base-Base interactions energy: -24.947 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.152 local terms energy: -59.808708 where: bonds (distance) C4'-P energy: -7.073 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -268.390964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.390964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390964 (E_RNA) where: Base-Base interactions energy: -175.990 where: short stacking energy: -82.014 Base-Backbone interact. energy: -0.341 local terms energy: -92.059836 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -245.714123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.714123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714123 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.025 local terms energy: -91.232146 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -23.905 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -210.415912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.415912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.415912 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.112 local terms energy: -80.940794 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -200.601241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.601241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.601241 (E_RNA) where: Base-Base interactions energy: -123.122 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.022 local terms energy: -77.456788 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -206.299051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.299051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.299051 (E_RNA) where: Base-Base interactions energy: -129.900 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.008 local terms energy: -76.391546 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -117.757868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.757868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.757868 (E_RNA) where: Base-Base interactions energy: -45.681 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.792 local terms energy: -71.284911 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -170.065347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.065347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.065347 (E_RNA) where: Base-Base interactions energy: -104.563 where: short stacking energy: -59.349 Base-Backbone interact. energy: 0.989 local terms energy: -66.491549 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -96.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.745204 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -38.188 Base-Backbone interact. energy: -1.316 local terms energy: -57.240888 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -100.960078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960078 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.375 local terms energy: -50.786847 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.788 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -82.239825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.239825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.239825 (E_RNA) where: Base-Base interactions energy: -27.439 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.177 local terms energy: -54.624068 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -268.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.185569 (E_RNA) where: Base-Base interactions energy: -172.877 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.154 local terms energy: -95.154944 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -246.116693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116693 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.005 local terms energy: -83.142036 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -24.997 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -221.001621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.001621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.001621 (E_RNA) where: Base-Base interactions energy: -137.433 where: short stacking energy: -70.581 Base-Backbone interact. energy: 0.290 local terms energy: -83.858957 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -214.703057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.703057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.703057 (E_RNA) where: Base-Base interactions energy: -141.601 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.347 local terms energy: -72.755551 where: bonds (distance) C4'-P energy: -7.618 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -220.240891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.240891 (E_RNA) where: Base-Base interactions energy: -135.183 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.264 local terms energy: -84.793699 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.437 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -178.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.300763 (E_RNA) where: Base-Base interactions energy: -103.969 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.104 local terms energy: -74.227093 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -16.557 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: 165 Temperature: 1.200000 Total energy: -109.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.222640 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.153 local terms energy: -64.158495 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -12.553 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -114.284790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.284790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.284790 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.121 local terms energy: -70.634726 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -95.725154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.725154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.725154 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.013 local terms energy: -60.519160 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -9.583 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: 165 Temperature: 1.350000 Total energy: -79.882584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882584 (E_RNA) where: Base-Base interactions energy: -20.862 where: short stacking energy: -11.790 Base-Backbone interact. energy: -0.394 local terms energy: -58.626450 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -266.992356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.992356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.992356 (E_RNA) where: Base-Base interactions energy: -174.758 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.001 local terms energy: -92.233722 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -222.899735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.899735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.899735 (E_RNA) where: Base-Base interactions energy: -134.522 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.001 local terms energy: -88.376482 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -24.016 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -207.556673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.556673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.556673 (E_RNA) where: Base-Base interactions energy: -127.713 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.014 local terms energy: -79.829495 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -213.093987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.093987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093987 (E_RNA) where: Base-Base interactions energy: -139.197 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.153 local terms energy: -73.743855 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -213.441128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441128 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.123 local terms energy: -87.680908 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -208.664447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.664447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.664447 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.006 local terms energy: -73.224378 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -116.811531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.811531 (E_RNA) where: Base-Base interactions energy: -53.493 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.010 local terms energy: -63.309387 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -94.300414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.300414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.300414 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.312 local terms energy: -53.938031 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -87.865247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.865247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.865247 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -22.404 Base-Backbone interact. energy: 0.745 local terms energy: -57.990215 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -84.475675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.475675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.475675 (E_RNA) where: Base-Base interactions energy: -29.658 where: short stacking energy: -28.029 Base-Backbone interact. energy: 1.644 local terms energy: -56.461509 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -275.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.031655 (E_RNA) where: Base-Base interactions energy: -186.398 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.416 local terms energy: -88.218343 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -22.756 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -230.123471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.123471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.123471 (E_RNA) where: Base-Base interactions energy: -145.694 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.004 local terms energy: -84.425049 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -213.872365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.872365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.872365 (E_RNA) where: Base-Base interactions energy: -134.828 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.021 local terms energy: -79.023243 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -220.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.166974 (E_RNA) where: Base-Base interactions energy: -138.191 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.004 local terms energy: -81.971997 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -193.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.740073 (E_RNA) where: Base-Base interactions energy: -123.075 where: short stacking energy: -60.003 Base-Backbone interact. energy: 0.366 local terms energy: -71.031909 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -252.885694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.885694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.885694 (E_RNA) where: Base-Base interactions energy: -169.138 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.015 local terms energy: -83.732670 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -97.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994170 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -35.911 Base-Backbone interact. energy: -0.190 local terms energy: -53.737878 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -6.670 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: 167 Temperature: 1.250000 Total energy: -95.066137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.066137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.066137 (E_RNA) where: Base-Base interactions energy: -40.357 where: short stacking energy: -18.946 Base-Backbone interact. energy: -0.009 local terms energy: -54.699967 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -98.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741925 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.201 local terms energy: -61.517584 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -84.063533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.063533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.063533 (E_RNA) where: Base-Base interactions energy: -30.603 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.040 local terms energy: -53.420204 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -269.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.840263 (E_RNA) where: Base-Base interactions energy: -180.924 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.091 local terms energy: -88.824695 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -239.846363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.846363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.846363 (E_RNA) where: Base-Base interactions energy: -152.280 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.002 local terms energy: -87.563790 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -220.067950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067950 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.514 local terms energy: -81.895133 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -21.345 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -201.109079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.109079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.109079 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.082 local terms energy: -78.539309 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -240.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.683713 (E_RNA) where: Base-Base interactions energy: -153.762 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.072 local terms energy: -86.849704 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -197.250033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.250033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.250033 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -64.238 Base-Backbone interact. energy: -1.011 local terms energy: -70.208898 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -16.083 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -109.063545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.063545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.063545 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -34.397 Base-Backbone interact. energy: -0.012 local terms energy: -60.395138 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -92.908856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.908856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908856 (E_RNA) where: Base-Base interactions energy: -36.099 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.597 local terms energy: -56.213266 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -90.166969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.166969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.166969 (E_RNA) where: Base-Base interactions energy: -32.768 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.801 local terms energy: -56.598219 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -87.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.526896 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.663 local terms energy: -50.861734 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -276.163218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.163218 (E_RNA) where: Base-Base interactions energy: -178.722 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.016 local terms energy: -97.425254 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -28.732 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: 169 Temperature: 0.950000 Total energy: -227.852297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852297 (E_RNA) where: Base-Base interactions energy: -144.210 where: short stacking energy: -79.045 Base-Backbone interact. energy: 0.076 local terms energy: -83.718839 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -228.925913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.925913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.925913 (E_RNA) where: Base-Base interactions energy: -139.114 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.078 local terms energy: -89.733446 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -20.114 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -256.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.002050 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -81.855 Base-Backbone interact. energy: -0.006 local terms energy: -97.150116 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -207.320954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.320954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.320954 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.096 local terms energy: -77.630983 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -151.440621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.440621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.440621 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -54.157 Base-Backbone interact. energy: -0.052 local terms energy: -70.748754 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -180.551081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.551081 (E_RNA) where: Base-Base interactions energy: -108.913 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.155 local terms energy: -71.482768 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -8.283 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -99.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333373 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.050 local terms energy: -69.363026 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -7.125 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -97.726706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.726706 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -37.515 Base-Backbone interact. energy: -0.198 local terms energy: -48.840726 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -93.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.067644 (E_RNA) where: Base-Base interactions energy: -28.921 where: short stacking energy: -28.587 Base-Backbone interact. energy: -0.587 local terms energy: -63.560155 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -232.791670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.791670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.791670 (E_RNA) where: Base-Base interactions energy: -138.523 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.679 local terms energy: -93.589551 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -14.009 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -276.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236054 (E_RNA) where: Base-Base interactions energy: -179.434 where: short stacking energy: -83.593 Base-Backbone interact. energy: 1.043 local terms energy: -97.844901 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -254.290218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.290218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.290218 (E_RNA) where: Base-Base interactions energy: -172.624 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.233 local terms energy: -81.433543 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -20.478 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -221.430766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430766 (E_RNA) where: Base-Base interactions energy: -134.704 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.077 local terms energy: -86.649683 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -21.127 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -213.295244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.295244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.295244 (E_RNA) where: Base-Base interactions energy: -133.119 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.580 local terms energy: -79.596232 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -18.422 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -110.182529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.182529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.182529 (E_RNA) where: Base-Base interactions energy: -53.620 where: short stacking energy: -36.226 Base-Backbone interact. energy: -1.352 local terms energy: -55.210437 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -157.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.735510 (E_RNA) where: Base-Base interactions energy: -84.086 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.137 local terms energy: -73.512698 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.439 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -90.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.235146 (E_RNA) where: Base-Base interactions energy: -26.922 where: short stacking energy: -26.922 Base-Backbone interact. energy: 0.328 local terms energy: -63.640970 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -88.439108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.439108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.439108 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.116 local terms energy: -54.684631 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -90.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129617 (E_RNA) where: Base-Base interactions energy: -34.921 where: short stacking energy: -31.365 Base-Backbone interact. energy: 0.588 local terms energy: -55.796744 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -247.312501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.312501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.312501 (E_RNA) where: Base-Base interactions energy: -157.766 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.009 local terms energy: -89.536922 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -267.819590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.819590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.819590 (E_RNA) where: Base-Base interactions energy: -170.716 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.042 local terms energy: -97.061140 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -261.258924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.258924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258924 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.054 local terms energy: -89.350599 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.615 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -213.922945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.922945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.922945 (E_RNA) where: Base-Base interactions energy: -131.998 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.001 local terms energy: -81.924648 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -202.370149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.370149 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.217 local terms energy: -74.894771 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -196.961564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.961564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.961564 (E_RNA) where: Base-Base interactions energy: -122.844 where: short stacking energy: -61.990 Base-Backbone interact. energy: -0.185 local terms energy: -73.932228 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -98.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.662699 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.144 local terms energy: -50.824036 where: bonds (distance) C4'-P energy: -6.199 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -102.909909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.909909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.909909 (E_RNA) where: Base-Base interactions energy: -41.392 where: short stacking energy: -34.301 Base-Backbone interact. energy: -0.200 local terms energy: -61.318012 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -100.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.594295 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -37.922 Base-Backbone interact. energy: -0.158 local terms energy: -55.622733 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -90.478788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478788 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.115 local terms energy: -58.650666 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -267.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.035486 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.020 local terms energy: -92.499006 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -240.153255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.153255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.153255 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.002 local terms energy: -89.016712 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -260.676415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.676415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.676415 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.335 local terms energy: -86.050579 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.115 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -213.128399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128399 (E_RNA) where: Base-Base interactions energy: -124.409 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.010 local terms energy: -88.709459 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -202.346502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.346502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.346502 (E_RNA) where: Base-Base interactions energy: -129.882 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.226 local terms energy: -72.238933 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -174.971374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.971374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.971374 (E_RNA) where: Base-Base interactions energy: -108.781 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.016 local terms energy: -66.174163 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -105.130136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.130136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.130136 (E_RNA) where: Base-Base interactions energy: -39.653 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.378 local terms energy: -65.098861 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -101.146158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.146158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.146158 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.461 local terms energy: -61.895782 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -5.424 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: 172 Temperature: 1.300000 Total energy: -101.450231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.450231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.450231 (E_RNA) where: Base-Base interactions energy: -36.846 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.166 local terms energy: -64.438587 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -90.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439154 (E_RNA) where: Base-Base interactions energy: -26.841 where: short stacking energy: -20.295 Base-Backbone interact. energy: -0.211 local terms energy: -63.386813 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -266.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.423175 (E_RNA) where: Base-Base interactions energy: -172.732 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.100 local terms energy: -93.590814 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -265.220579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.220579 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.428 local terms energy: -89.196262 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -26.957 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -234.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.725330 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.002 local terms energy: -85.602050 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -216.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013086 (E_RNA) where: Base-Base interactions energy: -137.160 where: short stacking energy: -72.930 Base-Backbone interact. energy: -0.163 local terms energy: -78.689396 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -20.612 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -195.779332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.779332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779332 (E_RNA) where: Base-Base interactions energy: -129.391 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.724 local terms energy: -65.664154 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -14.521 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -172.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.425416 (E_RNA) where: Base-Base interactions energy: -98.799 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.006 local terms energy: -73.619972 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -101.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.881296 (E_RNA) where: Base-Base interactions energy: -42.548 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.291 local terms energy: -59.042716 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -112.063586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.063586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.063586 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -39.622 Base-Backbone interact. energy: -0.113 local terms energy: -72.329456 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -95.406672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.406672 (E_RNA) where: Base-Base interactions energy: -39.466 where: short stacking energy: -22.699 Base-Backbone interact. energy: 0.923 local terms energy: -56.863631 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -92.368355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.368355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.368355 (E_RNA) where: Base-Base interactions energy: -43.872 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.080 local terms energy: -48.416644 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -273.161213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.161213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161213 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.005 local terms energy: -88.180253 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -24.925 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -266.647605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.647605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.647605 (E_RNA) where: Base-Base interactions energy: -172.752 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.002 local terms energy: -93.892854 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.302 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -215.379086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.379086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.379086 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -66.069 Base-Backbone interact. energy: -0.057 local terms energy: -81.116957 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -18.779 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: 174 Temperature: 1.050000 Total energy: -212.927924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927924 (E_RNA) where: Base-Base interactions energy: -130.381 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.175 local terms energy: -82.371770 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -196.110666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.110666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.110666 (E_RNA) where: Base-Base interactions energy: -121.201 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.030 local terms energy: -74.879879 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -185.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.007273 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.301 local terms energy: -78.305153 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -16.326 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -123.373543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.373543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.373543 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -34.708 Base-Backbone interact. energy: -1.070 local terms energy: -66.504421 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -106.406596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406596 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.378 local terms energy: -66.582480 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -16.676 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -92.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.381494 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -38.694 Base-Backbone interact. energy: -0.148 local terms energy: -53.539246 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.374652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.374652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.374652 (E_RNA) where: Base-Base interactions energy: -29.854 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.301 local terms energy: -54.219828 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -265.949613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.949613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.949613 (E_RNA) where: Base-Base interactions energy: -175.064 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.006 local terms energy: -90.879131 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -25.959 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -258.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.771747 (E_RNA) where: Base-Base interactions energy: -165.537 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.118 local terms energy: -93.116744 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -225.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.178983 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -70.572 Base-Backbone interact. energy: 0.457 local terms energy: -81.538870 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -203.109046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.109046 (E_RNA) where: Base-Base interactions energy: -119.074 where: short stacking energy: -64.290 Base-Backbone interact. energy: -0.790 local terms energy: -83.245503 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -214.378582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378582 (E_RNA) where: Base-Base interactions energy: -135.867 where: short stacking energy: -63.553 Base-Backbone interact. energy: -0.017 local terms energy: -78.494453 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -21.152 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: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -187.324236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.324236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.324236 (E_RNA) where: Base-Base interactions energy: -108.553 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.042 local terms energy: -78.729483 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.630 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: 175 Temperature: 1.200000 Total energy: -120.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686379 (E_RNA) where: Base-Base interactions energy: -52.253 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.127 local terms energy: -68.306201 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -91.858703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.858703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.858703 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.180 local terms energy: -55.115012 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -96.520853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.520853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.520853 (E_RNA) where: Base-Base interactions energy: -30.760 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.192 local terms energy: -65.569011 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -78.727158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.727158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.727158 (E_RNA) where: Base-Base interactions energy: -24.258 where: short stacking energy: -21.207 Base-Backbone interact. energy: -0.358 local terms energy: -54.111124 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -274.931601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.931601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931601 (E_RNA) where: Base-Base interactions energy: -177.222 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.004 local terms energy: -97.706251 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -259.657531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.657531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.657531 (E_RNA) where: Base-Base interactions energy: -163.510 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.004 local terms energy: -96.143579 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.073 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -214.339215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.339215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339215 (E_RNA) where: Base-Base interactions energy: -137.973 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.198 local terms energy: -76.168137 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -203.815793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.815793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.815793 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -72.518 Base-Backbone interact. energy: -0.055 local terms energy: -71.865902 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -214.266645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.266645 (E_RNA) where: Base-Base interactions energy: -132.796 where: short stacking energy: -64.662 Base-Backbone interact. energy: -0.034 local terms energy: -81.436270 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -166.986585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.986585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.986585 (E_RNA) where: Base-Base interactions energy: -98.858 where: short stacking energy: -45.092 Base-Backbone interact. energy: -0.090 local terms energy: -68.038271 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -103.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569052 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -39.712 Base-Backbone interact. energy: 0.199 local terms energy: -64.056166 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -95.059409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.059409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.059409 (E_RNA) where: Base-Base interactions energy: -28.041 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.053 local terms energy: -66.964761 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -92.183867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.183867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.183867 (E_RNA) where: Base-Base interactions energy: -29.335 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.055 local terms energy: -62.794807 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -82.550761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.550761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.550761 (E_RNA) where: Base-Base interactions energy: -26.664 where: short stacking energy: -26.384 Base-Backbone interact. energy: -1.850 local terms energy: -54.037471 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -268.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.925843 (E_RNA) where: Base-Base interactions energy: -176.004 where: short stacking energy: -83.303 Base-Backbone interact. energy: -0.727 local terms energy: -92.195007 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.657 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -267.067701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.067701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.067701 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.089 local terms energy: -98.952146 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -220.849662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849662 (E_RNA) where: Base-Base interactions energy: -139.419 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.094 local terms energy: -81.336246 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -203.663107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.663107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.663107 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -62.456 Base-Backbone interact. energy: 0.851 local terms energy: -75.784855 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -214.147925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147925 (E_RNA) where: Base-Base interactions energy: -130.294 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.739 local terms energy: -83.114479 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -18.169 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -169.214009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.214009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.214009 (E_RNA) where: Base-Base interactions energy: -96.355 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.254 local terms energy: -72.605090 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -112.130106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.130106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.130106 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -47.528 Base-Backbone interact. energy: -0.022 local terms energy: -64.579964 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -6.372 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -100.329582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.329582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.329582 (E_RNA) where: Base-Base interactions energy: -31.453 where: short stacking energy: -33.653 Base-Backbone interact. energy: -0.218 local terms energy: -68.659175 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -11.022 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -81.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.799164 (E_RNA) where: Base-Base interactions energy: -32.129 where: short stacking energy: -27.922 Base-Backbone interact. energy: 0.088 local terms energy: -49.757519 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -91.452011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452011 (E_RNA) where: Base-Base interactions energy: -34.590 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.072 local terms energy: -56.790048 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -267.364385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.364385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.364385 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.549 local terms energy: -95.463479 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.217 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -264.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935443 (E_RNA) where: Base-Base interactions energy: -173.819 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.016 local terms energy: -91.099574 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.523 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -203.347436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.347436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.347436 (E_RNA) where: Base-Base interactions energy: -114.039 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.640 local terms energy: -88.668743 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -20.775 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: 178 Temperature: 1.050000 Total energy: -212.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.824917 (E_RNA) where: Base-Base interactions energy: -134.260 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.112 local terms energy: -78.453528 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -162.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499683 (E_RNA) where: Base-Base interactions energy: -90.875 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.227 local terms energy: -71.397979 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -12.286 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -190.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985544 (E_RNA) where: Base-Base interactions energy: -118.972 where: short stacking energy: -60.542 Base-Backbone interact. energy: 0.424 local terms energy: -72.437580 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -149.392689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.392689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.392689 (E_RNA) where: Base-Base interactions energy: -90.356 where: short stacking energy: -35.973 Base-Backbone interact. energy: -1.046 local terms energy: -57.990982 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -96.279306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.279306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.279306 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.987 local terms energy: -54.766978 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -87.945405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945405 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.004 local terms energy: -60.479114 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -77.489615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.489615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.489615 (E_RNA) where: Base-Base interactions energy: -26.573 where: short stacking energy: -21.263 Base-Backbone interact. energy: -0.362 local terms energy: -50.554537 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -264.782132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.782132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.782132 (E_RNA) where: Base-Base interactions energy: -171.645 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.188 local terms energy: -92.948408 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -261.413066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.413066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.413066 (E_RNA) where: Base-Base interactions energy: -173.888 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.242 local terms energy: -87.283262 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -208.382510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.382510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.382510 (E_RNA) where: Base-Base interactions energy: -130.724 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.013 local terms energy: -77.645179 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -194.219381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.219381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.219381 (E_RNA) where: Base-Base interactions energy: -113.994 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.045 local terms energy: -80.180571 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -134.137611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.137611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.137611 (E_RNA) where: Base-Base interactions energy: -56.873 where: short stacking energy: -50.246 Base-Backbone interact. energy: -0.002 local terms energy: -77.262777 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -138.950942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.950942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.950942 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.331 local terms energy: -67.079595 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -151.244300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.244300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.244300 (E_RNA) where: Base-Base interactions energy: -85.800 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.215 local terms energy: -65.228971 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -97.785345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.785345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.785345 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.152 local terms energy: -52.272954 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.135 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -108.265179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.265179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265179 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.500 local terms energy: -61.338655 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -90.310469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.310469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.310469 (E_RNA) where: Base-Base interactions energy: -40.283 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.674 local terms energy: -49.353601 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -9.318 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -269.730052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730052 (E_RNA) where: Base-Base interactions energy: -175.085 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.009 local terms energy: -94.635631 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -26.856 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -273.397869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.397869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.397869 (E_RNA) where: Base-Base interactions energy: -182.882 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.117 local terms energy: -90.398883 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -200.598349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.598349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.598349 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.089 local terms energy: -84.597287 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -204.464235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.464235 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.433 local terms energy: -84.016021 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -162.485096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.485096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.485096 (E_RNA) where: Base-Base interactions energy: -96.373 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.564 local terms energy: -65.548205 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -118.072939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.072939 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.118 local terms energy: -72.507212 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -175.171777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.171777 (E_RNA) where: Base-Base interactions energy: -95.517 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.145 local terms energy: -79.509721 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -103.130212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.130212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.130212 (E_RNA) where: Base-Base interactions energy: -42.298 where: short stacking energy: -27.640 Base-Backbone interact. energy: 0.962 local terms energy: -61.794236 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -107.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688479 (E_RNA) where: Base-Base interactions energy: -59.258 where: short stacking energy: -27.121 Base-Backbone interact. energy: 2.160 local terms energy: -50.590793 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -83.480573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.480573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.480573 (E_RNA) where: Base-Base interactions energy: -25.596 where: short stacking energy: -15.402 Base-Backbone interact. energy: -0.296 local terms energy: -57.588408 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -270.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290337 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.024 local terms energy: -96.551608 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.107 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -267.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056537 (E_RNA) where: Base-Base interactions energy: -177.739 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.006 local terms energy: -89.311393 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -217.633943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.633943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.633943 (E_RNA) where: Base-Base interactions energy: -133.352 where: short stacking energy: -71.297 Base-Backbone interact. energy: -0.506 local terms energy: -83.776032 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -210.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.213914 (E_RNA) where: Base-Base interactions energy: -124.659 where: short stacking energy: -73.645 Base-Backbone interact. energy: -0.292 local terms energy: -85.263198 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -151.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.341838 (E_RNA) where: Base-Base interactions energy: -95.974 where: short stacking energy: -37.741 Base-Backbone interact. energy: -1.753 local terms energy: -53.614788 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -9.097 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -192.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.368477 (E_RNA) where: Base-Base interactions energy: -119.113 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.679 local terms energy: -72.577403 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -125.352321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.352321 (E_RNA) where: Base-Base interactions energy: -57.154 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.220 local terms energy: -67.978731 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -10.067 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -94.411668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411668 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -34.281 Base-Backbone interact. energy: 0.145 local terms energy: -54.029042 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -6.132 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -99.459885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.459885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.459885 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.641 local terms energy: -61.608144 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -105.420854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.420854 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -27.806 Base-Backbone interact. energy: 0.412 local terms energy: -50.095106 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -266.614199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.614199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.614199 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -79.299 Base-Backbone interact. energy: -0.120 local terms energy: -90.967458 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -253.725510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.725510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.725510 (E_RNA) where: Base-Base interactions energy: -167.866 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.012 local terms energy: -85.847634 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -202.557319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.557319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.557319 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.062 local terms energy: -79.338431 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -200.390880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.390880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.390880 (E_RNA) where: Base-Base interactions energy: -124.128 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.038 local terms energy: -76.224599 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -8.270 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -188.385957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.385957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.385957 (E_RNA) where: Base-Base interactions energy: -115.125 where: short stacking energy: -57.233 Base-Backbone interact. energy: -0.005 local terms energy: -73.256037 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -136.604346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.604346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.604346 (E_RNA) where: Base-Base interactions energy: -80.198 where: short stacking energy: -37.010 Base-Backbone interact. energy: 0.715 local terms energy: -57.121570 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -105.436452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.436452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.436452 (E_RNA) where: Base-Base interactions energy: -43.458 where: short stacking energy: -40.855 Base-Backbone interact. energy: 0.592 local terms energy: -62.570583 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -107.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933184 (E_RNA) where: Base-Base interactions energy: -39.969 where: short stacking energy: -39.969 Base-Backbone interact. energy: -0.111 local terms energy: -67.852988 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -101.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.441321 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.148 local terms energy: -61.523301 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -93.081190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.081190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.081190 (E_RNA) where: Base-Base interactions energy: -31.313 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.050 local terms energy: -61.718577 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -277.019841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019841 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.024 local terms energy: -99.076571 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -263.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.045147 (E_RNA) where: Base-Base interactions energy: -169.177 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.001 local terms energy: -93.867334 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -204.683981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.683981 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.249 local terms energy: -83.182288 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -17.277 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -200.320391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.320391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.320391 (E_RNA) where: Base-Base interactions energy: -122.534 where: short stacking energy: -61.425 Base-Backbone interact. energy: 0.157 local terms energy: -77.943218 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -192.150119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.150119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.150119 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.136 local terms energy: -74.982927 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -110.905119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.905119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.905119 (E_RNA) where: Base-Base interactions energy: -43.527 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.044 local terms energy: -67.334563 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -131.297819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.297819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.297819 (E_RNA) where: Base-Base interactions energy: -61.765 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.231 local terms energy: -69.301457 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -97.005961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.005961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.005961 (E_RNA) where: Base-Base interactions energy: -36.477 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.843 local terms energy: -59.686081 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -82.243378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243378 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.120 local terms energy: -51.925224 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: 0.359 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -93.652970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.652970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.652970 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.053 local terms energy: -65.146180 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -275.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188965 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.034 local terms energy: -94.088097 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.471 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -265.101069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.101069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101069 (E_RNA) where: Base-Base interactions energy: -175.210 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.506 local terms energy: -90.398023 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -210.736851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.736851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736851 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.089 local terms energy: -77.084088 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -217.422129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.422129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.422129 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -67.724 Base-Backbone interact. energy: -1.145 local terms energy: -83.557070 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -16.083 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -200.495889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.495889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.495889 (E_RNA) where: Base-Base interactions energy: -128.624 where: short stacking energy: -67.560 Base-Backbone interact. energy: 1.190 local terms energy: -73.061388 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -16.976 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: 184 Temperature: 1.150000 Total energy: -112.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.924258 (E_RNA) where: Base-Base interactions energy: -47.693 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.000 local terms energy: -65.230861 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -101.824402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.824402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.824402 (E_RNA) where: Base-Base interactions energy: -45.541 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.603 local terms energy: -55.679665 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -92.286848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.286848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.286848 (E_RNA) where: Base-Base interactions energy: -40.468 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.101 local terms energy: -51.717451 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -88.891135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.891135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.891135 (E_RNA) where: Base-Base interactions energy: -38.046 where: short stacking energy: -30.372 Base-Backbone interact. energy: 0.934 local terms energy: -51.779113 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -83.737071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.737071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.737071 (E_RNA) where: Base-Base interactions energy: -29.603 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.095 local terms energy: -54.038676 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -275.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.919766 (E_RNA) where: Base-Base interactions energy: -182.808 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.108 local terms energy: -93.003647 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -25.492 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -271.616248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.616248 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.003 local terms energy: -95.821158 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -229.767706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.767706 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.023 local terms energy: -88.676516 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -217.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933678 (E_RNA) where: Base-Base interactions energy: -137.067 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.643 local terms energy: -80.223326 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -3.187 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -205.147349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.147349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.147349 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -59.861 Base-Backbone interact. energy: 0.349 local terms energy: -72.599319 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -124.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.422096 (E_RNA) where: Base-Base interactions energy: -58.696 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.127 local terms energy: -65.598519 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -107.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476128 (E_RNA) where: Base-Base interactions energy: -45.915 where: short stacking energy: -39.582 Base-Backbone interact. energy: 0.518 local terms energy: -62.078757 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -107.998503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.998503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.998503 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.060 local terms energy: -71.371605 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -9.680 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -93.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.223998 (E_RNA) where: Base-Base interactions energy: -48.652 where: short stacking energy: -31.244 Base-Backbone interact. energy: -0.264 local terms energy: -44.308635 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: 8.871 tors. eta vs tors. theta energy: -1.310 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -99.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846012 (E_RNA) where: Base-Base interactions energy: -39.923 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.279 local terms energy: -59.643918 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -263.610646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.610646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.610646 (E_RNA) where: Base-Base interactions energy: -175.723 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.248 local terms energy: -87.639831 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -23.384 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -267.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.138164 (E_RNA) where: Base-Base interactions energy: -171.042 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.079 local terms energy: -96.017127 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -232.368298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.368298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.368298 (E_RNA) where: Base-Base interactions energy: -142.347 where: short stacking energy: -73.417 Base-Backbone interact. energy: 0.264 local terms energy: -90.285850 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -21.840 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -218.702253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.702253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702253 (E_RNA) where: Base-Base interactions energy: -135.288 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.390 local terms energy: -83.024433 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -195.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.090429 (E_RNA) where: Base-Base interactions energy: -129.263 where: short stacking energy: -60.264 Base-Backbone interact. energy: 0.105 local terms energy: -65.932542 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -122.130372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.130372 (E_RNA) where: Base-Base interactions energy: -50.439 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.213 local terms energy: -71.478334 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -7.676 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: 186 Temperature: 1.200000 Total energy: -127.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.668167 (E_RNA) where: Base-Base interactions energy: -64.525 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.868 local terms energy: -62.274316 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -88.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.872218 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.259 local terms energy: -45.739946 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -107.317609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.317609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.317609 (E_RNA) where: Base-Base interactions energy: -54.966 where: short stacking energy: -34.794 Base-Backbone interact. energy: 0.776 local terms energy: -53.127971 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -10.450 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -104.457005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457005 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.327 local terms energy: -54.097194 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -1.642 tors. eta vs tors. theta energy: -4.874 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -268.827627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.827627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.827627 (E_RNA) where: Base-Base interactions energy: -177.011 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.085 local terms energy: -91.731305 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -265.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.094229 (E_RNA) where: Base-Base interactions energy: -170.532 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.024 local terms energy: -94.538137 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -235.243427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.243427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.243427 (E_RNA) where: Base-Base interactions energy: -148.880 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.283 local terms energy: -86.080400 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -209.663660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.663660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.663660 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.654 local terms energy: -67.662251 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -206.084860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.084860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.084860 (E_RNA) where: Base-Base interactions energy: -128.312 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.096 local terms energy: -77.676908 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -16.900 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -126.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.769757 (E_RNA) where: Base-Base interactions energy: -61.358 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.447 local terms energy: -64.965168 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -109.001963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.001963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.001963 (E_RNA) where: Base-Base interactions energy: -46.311 where: short stacking energy: -38.208 Base-Backbone interact. energy: 0.214 local terms energy: -62.905067 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -95.673867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.673867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673867 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.424 local terms energy: -54.890854 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -93.991915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991915 (E_RNA) where: Base-Base interactions energy: -31.448 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.040 local terms energy: -62.504640 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -85.926447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.926447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.926447 (E_RNA) where: Base-Base interactions energy: -38.899 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.635 local terms energy: -46.392079 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -8.292 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -263.549851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.549851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549851 (E_RNA) where: Base-Base interactions energy: -173.198 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.007 local terms energy: -90.344289 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -261.485205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.485205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485205 (E_RNA) where: Base-Base interactions energy: -172.059 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.519 local terms energy: -88.907013 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -207.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.318280 (E_RNA) where: Base-Base interactions energy: -124.452 where: short stacking energy: -68.379 Base-Backbone interact. energy: 0.082 local terms energy: -82.948546 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -205.351271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.351271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.351271 (E_RNA) where: Base-Base interactions energy: -121.711 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.414 local terms energy: -83.226651 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -24.810 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -200.134855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.134855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.134855 (E_RNA) where: Base-Base interactions energy: -119.526 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.971 local terms energy: -79.637783 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -110.849326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.849326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.849326 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -35.467 Base-Backbone interact. energy: -1.117 local terms energy: -58.606489 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -116.739522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.739522 (E_RNA) where: Base-Base interactions energy: -53.764 where: short stacking energy: -32.952 Base-Backbone interact. energy: -0.426 local terms energy: -62.549786 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -101.206428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.206428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.206428 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -34.183 Base-Backbone interact. energy: 0.499 local terms energy: -53.181077 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -99.389887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.389887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.389887 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.408 local terms energy: -56.894173 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -93.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.691088 (E_RNA) where: Base-Base interactions energy: -33.406 where: short stacking energy: -33.203 Base-Backbone interact. energy: 0.183 local terms energy: -60.467451 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -5.706 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -272.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.034691 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.174 local terms energy: -95.827067 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -260.913015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.913015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.913015 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.099 local terms energy: -88.842420 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -222.052613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.052613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.052613 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.508 local terms energy: -79.125431 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -22.332 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -200.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.918871 (E_RNA) where: Base-Base interactions energy: -127.036 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.475 local terms energy: -73.408203 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -198.260937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.260937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.260937 (E_RNA) where: Base-Base interactions energy: -119.327 where: short stacking energy: -66.434 Base-Backbone interact. energy: -0.737 local terms energy: -78.196393 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -107.352832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.352832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352832 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -42.731 Base-Backbone interact. energy: -0.143 local terms energy: -64.479215 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -8.607 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -112.835004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.835004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.835004 (E_RNA) where: Base-Base interactions energy: -54.666 where: short stacking energy: -42.238 Base-Backbone interact. energy: 0.902 local terms energy: -59.070634 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -97.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.605707 (E_RNA) where: Base-Base interactions energy: -43.022 where: short stacking energy: -28.707 Base-Backbone interact. energy: -0.226 local terms energy: -54.358080 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -91.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442860 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -27.161 Base-Backbone interact. energy: 0.255 local terms energy: -59.708575 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -101.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502129 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.105 local terms energy: -64.091615 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -274.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.713647 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.002 local terms energy: -97.728334 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -28.031 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -265.151716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.151716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.151716 (E_RNA) where: Base-Base interactions energy: -172.721 where: short stacking energy: -82.603 Base-Backbone interact. energy: -1.617 local terms energy: -90.813361 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -22.683 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -217.385830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.385830 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.589 local terms energy: -87.190299 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -208.993411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993411 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.731 local terms energy: -81.389240 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -203.176770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.176770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.176770 (E_RNA) where: Base-Base interactions energy: -126.438 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.064 local terms energy: -76.674658 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -15.300 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -113.403336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.403336 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.040 local terms energy: -68.244341 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -8.208 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -108.378429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378429 (E_RNA) where: Base-Base interactions energy: -38.948 where: short stacking energy: -33.519 Base-Backbone interact. energy: -0.036 local terms energy: -69.394608 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.369 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -92.501103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501103 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -28.878 Base-Backbone interact. energy: -0.347 local terms energy: -58.515280 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -3.843 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -89.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.563252 (E_RNA) where: Base-Base interactions energy: -30.983 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.072 local terms energy: -58.508554 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -91.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.931376 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.326 local terms energy: -58.164739 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -267.380379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.380379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.380379 (E_RNA) where: Base-Base interactions energy: -169.576 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.001 local terms energy: -97.803325 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -267.354630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.354630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.354630 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.004 local terms energy: -88.562154 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -219.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.720282 (E_RNA) where: Base-Base interactions energy: -134.675 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.043 local terms energy: -85.002606 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -215.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869562 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.189 local terms energy: -78.438556 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -221.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929284 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.001 local terms energy: -94.196845 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -21.823 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -131.659395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.659395 (E_RNA) where: Base-Base interactions energy: -70.878 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.060 local terms energy: -60.721499 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -9.444 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -110.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402760 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.142 local terms energy: -54.554100 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: 0.100 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -117.057678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.057678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.057678 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -50.637 Base-Backbone interact. energy: 0.078 local terms energy: -59.494522 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -89.241809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.241809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.241809 (E_RNA) where: Base-Base interactions energy: -31.443 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.081 local terms energy: -57.717109 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -91.107170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.107170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.107170 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -25.585 Base-Backbone interact. energy: 1.244 local terms energy: -54.786140 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -269.928064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.928064 (E_RNA) where: Base-Base interactions energy: -173.696 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.002 local terms energy: -96.229977 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -258.468045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.468045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.468045 (E_RNA) where: Base-Base interactions energy: -174.903 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.001 local terms energy: -83.564281 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -204.021938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.021938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.021938 (E_RNA) where: Base-Base interactions energy: -127.075 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.011 local terms energy: -76.936031 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -208.256600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.256600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256600 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.025 local terms energy: -75.494899 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -17.278 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -206.487702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487702 (E_RNA) where: Base-Base interactions energy: -123.350 where: short stacking energy: -63.772 Base-Backbone interact. energy: 0.032 local terms energy: -83.169600 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -122.098251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.098251 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.110 local terms energy: -62.363532 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.638 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -106.521924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.521924 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.028 local terms energy: -69.295461 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -97.401327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.401327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401327 (E_RNA) where: Base-Base interactions energy: -44.396 where: short stacking energy: -31.162 Base-Backbone interact. energy: -0.356 local terms energy: -52.649098 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -0.465 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: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -93.298170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.298170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.298170 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -25.119 Base-Backbone interact. energy: 0.180 local terms energy: -59.387526 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -92.728707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.728707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.728707 (E_RNA) where: Base-Base interactions energy: -20.593 where: short stacking energy: -19.742 Base-Backbone interact. energy: -0.141 local terms energy: -71.994871 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -274.774947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.774947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.774947 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.044 local terms energy: -97.583063 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -26.384 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -262.710242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.710242 (E_RNA) where: Base-Base interactions energy: -165.947 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.156 local terms energy: -96.606797 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -217.895122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.895122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.895122 (E_RNA) where: Base-Base interactions energy: -132.238 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.086 local terms energy: -85.570888 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -220.005695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.005695 (E_RNA) where: Base-Base interactions energy: -129.655 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.010 local terms energy: -90.340696 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -24.080 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: 193 Temperature: 1.100000 Total energy: -203.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395703 (E_RNA) where: Base-Base interactions energy: -135.855 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.254 local terms energy: -67.286189 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -142.009804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.009804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.009804 (E_RNA) where: Base-Base interactions energy: -79.236 where: short stacking energy: -53.843 Base-Backbone interact. energy: 1.377 local terms energy: -64.150701 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -106.404869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.404869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.404869 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -40.708 Base-Backbone interact. energy: -0.079 local terms energy: -59.587126 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -108.066612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.066612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.066612 (E_RNA) where: Base-Base interactions energy: -54.840 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.344 local terms energy: -52.882418 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -107.143150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.143150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.143150 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.171 local terms energy: -63.264887 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -78.905861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.905861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.905861 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.231 local terms energy: -53.142374 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: 4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -262.345236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.345236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.345236 (E_RNA) where: Base-Base interactions energy: -168.354 where: short stacking energy: -75.766 Base-Backbone interact. energy: 0.359 local terms energy: -94.350022 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -26.199 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -262.815211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815211 (E_RNA) where: Base-Base interactions energy: -171.400 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.002 local terms energy: -91.413288 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -14.219 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -213.542882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542882 (E_RNA) where: Base-Base interactions energy: -124.148 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.045 local terms energy: -89.349824 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -218.772053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.772053 (E_RNA) where: Base-Base interactions energy: -141.178 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.440 local terms energy: -77.154211 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -19.679 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: 194 Temperature: 1.100000 Total energy: -200.436909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.436909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.436909 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.292 local terms energy: -77.501677 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -148.206242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.206242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.206242 (E_RNA) where: Base-Base interactions energy: -83.421 where: short stacking energy: -53.309 Base-Backbone interact. energy: 0.257 local terms energy: -65.042933 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -109.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.535537 (E_RNA) where: Base-Base interactions energy: -46.008 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.486 local terms energy: -63.041866 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -119.344221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.344221 (E_RNA) where: Base-Base interactions energy: -52.694 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.914 local terms energy: -65.735748 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -85.840012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.840012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.840012 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.022 local terms energy: -52.552452 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -93.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.130823 (E_RNA) where: Base-Base interactions energy: -39.326 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.709 local terms energy: -53.095624 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -267.374345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.374345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374345 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.008 local terms energy: -93.104015 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -22.597 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -219.419722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.419722 (E_RNA) where: Base-Base interactions energy: -139.366 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.029 local terms energy: -80.024807 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -19.114 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -261.973133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.973133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.973133 (E_RNA) where: Base-Base interactions energy: -170.460 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.005 local terms energy: -91.508617 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -25.161 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -195.125679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.125679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.125679 (E_RNA) where: Base-Base interactions energy: -128.433 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.180 local terms energy: -66.513080 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -16.052 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -190.122851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.122851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.122851 (E_RNA) where: Base-Base interactions energy: -109.845 where: short stacking energy: -57.255 Base-Backbone interact. energy: -0.328 local terms energy: -79.950422 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -138.185428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.185428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.185428 (E_RNA) where: Base-Base interactions energy: -77.832 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.292 local terms energy: -60.061767 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -13.392 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -162.285268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.285268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.285268 (E_RNA) where: Base-Base interactions energy: -91.895 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.465 local terms energy: -69.925105 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -93.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.444968 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.126 local terms energy: -54.434033 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -89.530624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530624 (E_RNA) where: Base-Base interactions energy: -32.400 where: short stacking energy: -29.625 Base-Backbone interact. energy: -0.590 local terms energy: -56.539897 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -91.518675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.518675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.518675 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.127 local terms energy: -55.095531 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -270.940849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.940849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.940849 (E_RNA) where: Base-Base interactions energy: -175.946 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.747 local terms energy: -94.247078 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -219.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.044549 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.001 local terms energy: -94.746969 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -254.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.961025 (E_RNA) where: Base-Base interactions energy: -163.154 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.006 local terms energy: -91.800635 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -16.946 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -209.085299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085299 (E_RNA) where: Base-Base interactions energy: -133.926 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.008 local terms energy: -75.151380 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -191.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.018281 (E_RNA) where: Base-Base interactions energy: -112.920 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.175 local terms energy: -77.923401 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -148.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.212338 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.012 local terms energy: -62.760626 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -6.651 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -165.025868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.025868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.025868 (E_RNA) where: Base-Base interactions energy: -107.031 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.193 local terms energy: -57.802067 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -10.606 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -92.163196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.163196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.163196 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.201 local terms energy: -60.910921 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.508 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -100.185143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.185143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.185143 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -26.754 Base-Backbone interact. energy: 1.589 local terms energy: -61.626359 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -3.486 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -82.543713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.543713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.543713 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.359 local terms energy: -47.142294 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -269.727579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.727579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.727579 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.140 local terms energy: -87.246138 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.441 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -268.468599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468599 (E_RNA) where: Base-Base interactions energy: -176.451 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.053 local terms energy: -91.964406 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -218.383866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.383866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.383866 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.027 local terms energy: -83.305346 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -220.806859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.806859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.806859 (E_RNA) where: Base-Base interactions energy: -136.936 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.081 local terms energy: -83.789028 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -211.379102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.379102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.379102 (E_RNA) where: Base-Base interactions energy: -133.093 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.068 local terms energy: -78.218884 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -20.152 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -200.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.217763 (E_RNA) where: Base-Base interactions energy: -119.646 where: short stacking energy: -61.380 Base-Backbone interact. energy: 0.374 local terms energy: -80.945461 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -152.660070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660070 (E_RNA) where: Base-Base interactions energy: -90.716 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.099 local terms energy: -61.845184 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -103.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959644 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.251 local terms energy: -61.951286 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -92.733741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.733741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.733741 (E_RNA) where: Base-Base interactions energy: -30.329 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.787 local terms energy: -61.617074 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -90.943883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.943883 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.170 local terms energy: -46.747511 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -1.379 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -267.376289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.376289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.376289 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.088 local terms energy: -84.962825 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -25.129 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -259.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.420142 (E_RNA) where: Base-Base interactions energy: -167.919 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.011 local terms energy: -91.490250 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.236 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: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -219.971483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.971483 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.087 local terms energy: -83.288191 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -20.454 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -220.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294252 (E_RNA) where: Base-Base interactions energy: -140.969 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.423 local terms energy: -78.902070 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -7.833 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -220.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.017568 (E_RNA) where: Base-Base interactions energy: -139.386 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.014 local terms energy: -80.617731 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -180.436399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.436399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.436399 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.377 local terms energy: -73.467602 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -119.778684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778684 (E_RNA) where: Base-Base interactions energy: -61.232 where: short stacking energy: -39.101 Base-Backbone interact. energy: 0.277 local terms energy: -58.823907 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -9.073 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -102.743520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.743520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.743520 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -27.061 Base-Backbone interact. energy: -0.206 local terms energy: -51.160500 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -123.613418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.613418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.613418 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.287 local terms energy: -60.497937 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -93.053173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.053173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.053173 (E_RNA) where: Base-Base interactions energy: -33.001 where: short stacking energy: -33.001 Base-Backbone interact. energy: -0.396 local terms energy: -59.656491 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -271.195436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.195436 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.102 local terms energy: -89.776928 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -227.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477966 (E_RNA) where: Base-Base interactions energy: -138.206 where: short stacking energy: -72.565 Base-Backbone interact. energy: -0.024 local terms energy: -89.247486 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -263.744745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.744745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744745 (E_RNA) where: Base-Base interactions energy: -174.621 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.007 local terms energy: -89.116411 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -25.159 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -214.256250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256250 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.065 local terms energy: -72.775160 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -211.917204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.917204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.917204 (E_RNA) where: Base-Base interactions energy: -132.956 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.173 local terms energy: -78.787945 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -175.553002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.553002 (E_RNA) where: Base-Base interactions energy: -103.573 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.363 local terms energy: -71.617748 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -11.632 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -107.247182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.247182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.247182 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.034 local terms energy: -68.736253 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -8.160 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -121.341809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.341809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.341809 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.852 local terms energy: -54.295935 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -105.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.139518 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -32.776 Base-Backbone interact. energy: 0.100 local terms energy: -66.988454 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -94.189461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.189461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.189461 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.133 local terms energy: -58.672892 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -5.880 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -263.742809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.742809 (E_RNA) where: Base-Base interactions energy: -175.351 where: short stacking energy: -77.064 Base-Backbone interact. energy: 1.301 local terms energy: -89.692578 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -25.330 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -234.705955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.705955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.705955 (E_RNA) where: Base-Base interactions energy: -141.777 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.003 local terms energy: -92.925820 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.737 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -251.540144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.540144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.540144 (E_RNA) where: Base-Base interactions energy: -167.049 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.099 local terms energy: -84.392496 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -225.072816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.072816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.072816 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.418 local terms energy: -84.833964 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -24.099 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -227.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857105 (E_RNA) where: Base-Base interactions energy: -140.543 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.004 local terms energy: -87.310041 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.949 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -179.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.275448 (E_RNA) where: Base-Base interactions energy: -102.444 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.077 local terms energy: -76.754388 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -14.255 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: 200 Temperature: 1.200000 Total energy: -107.797086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.797086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.797086 (E_RNA) where: Base-Base interactions energy: -44.019 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.040 local terms energy: -63.737463 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -7.186 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -87.460664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.460664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.460664 (E_RNA) where: Base-Base interactions energy: -32.366 where: short stacking energy: -17.677 Base-Backbone interact. energy: -0.647 local terms energy: -54.447556 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -89.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.830104 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -18.495 Base-Backbone interact. energy: -0.268 local terms energy: -52.343353 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -93.136666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.136666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.136666 (E_RNA) where: Base-Base interactions energy: -35.594 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.259 local terms energy: -57.283216 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -8.652 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -281.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.717692 (E_RNA) where: Base-Base interactions energy: -181.054 where: short stacking energy: -83.059 Base-Backbone interact. energy: -0.159 local terms energy: -100.504920 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -26.161 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -269.689699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.689699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689699 (E_RNA) where: Base-Base interactions energy: -174.389 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.002 local terms energy: -95.298823 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -222.893556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.893556 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.106 local terms energy: -80.299624 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -20.170 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -217.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445512 (E_RNA) where: Base-Base interactions energy: -136.160 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.002 local terms energy: -81.283517 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -227.757889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.757889 (E_RNA) where: Base-Base interactions energy: -140.378 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.577 local terms energy: -86.802706 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -23.117 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -196.671537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.671537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671537 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.044 local terms energy: -76.943643 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -102.997776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.997776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997776 (E_RNA) where: Base-Base interactions energy: -48.768 where: short stacking energy: -30.229 Base-Backbone interact. energy: 0.145 local terms energy: -54.375355 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -93.407287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.407287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.407287 (E_RNA) where: Base-Base interactions energy: -33.056 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.259 local terms energy: -60.092866 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.259 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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -93.892293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.892293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.892293 (E_RNA) where: Base-Base interactions energy: -31.599 where: short stacking energy: -30.556 Base-Backbone interact. energy: -1.061 local terms energy: -61.232246 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -93.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.395707 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.467 local terms energy: -43.471502 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -269.322377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.322377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.322377 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.466 local terms energy: -95.155612 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -24.246 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -262.856101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.856101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856101 (E_RNA) where: Base-Base interactions energy: -174.882 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.124 local terms energy: -87.850450 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -26.610 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -220.056025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056025 (E_RNA) where: Base-Base interactions energy: -128.868 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.461 local terms energy: -90.727148 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -18.787 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -202.776785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.776785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.776785 (E_RNA) where: Base-Base interactions energy: -121.972 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.528 local terms energy: -80.276283 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.822 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -211.559226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.559226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.559226 (E_RNA) where: Base-Base interactions energy: -139.340 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.243 local terms energy: -71.976010 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -207.212452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.212452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.212452 (E_RNA) where: Base-Base interactions energy: -133.491 where: short stacking energy: -72.608 Base-Backbone interact. energy: 1.753 local terms energy: -75.474702 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -97.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.790021 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.274 local terms energy: -63.667600 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -99.037430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.037430 (E_RNA) where: Base-Base interactions energy: -45.981 where: short stacking energy: -24.881 Base-Backbone interact. energy: -0.164 local terms energy: -52.892474 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -82.654573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.654573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.654573 (E_RNA) where: Base-Base interactions energy: -37.589 where: short stacking energy: -30.198 Base-Backbone interact. energy: 0.129 local terms energy: -45.194192 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -1.770 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -81.992898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.992898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.992898 (E_RNA) where: Base-Base interactions energy: -25.553 where: short stacking energy: -25.553 Base-Backbone interact. energy: -1.492 local terms energy: -54.948538 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -265.968231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.968231 (E_RNA) where: Base-Base interactions energy: -171.266 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.003 local terms energy: -94.699120 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -23.806 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -259.153782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.153782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.153782 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.144 local terms energy: -83.337892 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -25.641 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -236.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922788 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.028 local terms energy: -85.236877 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -24.333 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -206.157060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.157060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157060 (E_RNA) where: Base-Base interactions energy: -130.116 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.639 local terms energy: -75.401825 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -14.768 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -202.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580837 (E_RNA) where: Base-Base interactions energy: -116.712 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.003 local terms energy: -85.865230 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -20.240 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -187.700057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.700057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.700057 (E_RNA) where: Base-Base interactions energy: -108.149 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.401 local terms energy: -79.149754 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -110.823908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.823908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.823908 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -38.938 Base-Backbone interact. energy: 0.046 local terms energy: -59.232190 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -10.672 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -102.957199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.957199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.957199 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.161 local terms energy: -61.422100 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -105.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.546209 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -40.073 Base-Backbone interact. energy: -0.429 local terms energy: -62.344430 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -91.991879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.991879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.991879 (E_RNA) where: Base-Base interactions energy: -29.934 where: short stacking energy: -29.934 Base-Backbone interact. energy: -0.040 local terms energy: -62.017642 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -262.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.017337 (E_RNA) where: Base-Base interactions energy: -172.576 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.013 local terms energy: -89.427368 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -265.099743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.099743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.099743 (E_RNA) where: Base-Base interactions energy: -172.193 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.005 local terms energy: -92.901684 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -25.976 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -236.011750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.011750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011750 (E_RNA) where: Base-Base interactions energy: -148.639 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.174 local terms energy: -87.198695 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -214.501022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.501022 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -62.840 Base-Backbone interact. energy: 0.550 local terms energy: -77.846184 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -218.695336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695336 (E_RNA) where: Base-Base interactions energy: -138.178 where: short stacking energy: -76.802 Base-Backbone interact. energy: 1.664 local terms energy: -82.181141 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -22.302 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -174.610266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.610266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.610266 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -63.493 Base-Backbone interact. energy: -0.048 local terms energy: -71.544819 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -110.494756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.494756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.494756 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.196 local terms energy: -58.408567 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -100.462184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.462184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.462184 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -34.956 Base-Backbone interact. energy: 0.214 local terms energy: -57.949860 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -97.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495590 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.643 local terms energy: -51.046121 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -124.282114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.282114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.282114 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.335 local terms energy: -60.069562 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -270.370865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.370865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.370865 (E_RNA) where: Base-Base interactions energy: -176.190 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.092 local terms energy: -94.088374 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -25.512 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -261.201148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.201148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.201148 (E_RNA) where: Base-Base interactions energy: -166.040 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.037 local terms energy: -95.124227 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -220.761385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.761385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.761385 (E_RNA) where: Base-Base interactions energy: -131.097 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.014 local terms energy: -89.650791 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -215.872263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.872263 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.036 local terms energy: -73.441556 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -211.029298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.029298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.029298 (E_RNA) where: Base-Base interactions energy: -133.126 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.636 local terms energy: -77.267606 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -138.544537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.544537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.544537 (E_RNA) where: Base-Base interactions energy: -77.818 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.378 local terms energy: -60.348576 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -6.202 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: 205 Temperature: 1.200000 Total energy: -99.262358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262358 (E_RNA) where: Base-Base interactions energy: -35.012 where: short stacking energy: -30.392 Base-Backbone interact. energy: 0.989 local terms energy: -65.239132 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -4.901 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: 205 Temperature: 1.250000 Total energy: -102.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.826668 (E_RNA) where: Base-Base interactions energy: -48.691 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.113 local terms energy: -54.022391 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -10.379 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -92.964422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.964422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.964422 (E_RNA) where: Base-Base interactions energy: -34.023 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.032 local terms energy: -58.909705 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -87.638861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.638861 (E_RNA) where: Base-Base interactions energy: -33.898 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.308 local terms energy: -53.432309 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -274.241449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.241449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.241449 (E_RNA) where: Base-Base interactions energy: -183.665 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.004 local terms energy: -90.571977 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -265.859581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.859581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.859581 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.021 local terms energy: -90.022348 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -25.771 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -220.379681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.379681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379681 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -74.451 Base-Backbone interact. energy: -0.101 local terms energy: -81.921398 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -220.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098129 (E_RNA) where: Base-Base interactions energy: -137.709 where: short stacking energy: -68.018 Base-Backbone interact. energy: -0.327 local terms energy: -82.062710 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -207.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.184609 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.097 local terms energy: -78.112623 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -146.490930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.490930 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -42.064 Base-Backbone interact. energy: 1.444 local terms energy: -60.259107 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -106.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.299548 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -32.714 Base-Backbone interact. energy: 0.180 local terms energy: -61.229990 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -93.586787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.586787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.586787 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.415 local terms energy: -60.331599 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -97.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000695 (E_RNA) where: Base-Base interactions energy: -40.835 where: short stacking energy: -31.799 Base-Backbone interact. energy: -0.083 local terms energy: -56.081840 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -81.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.524871 (E_RNA) where: Base-Base interactions energy: -21.481 where: short stacking energy: -14.113 Base-Backbone interact. energy: -0.124 local terms energy: -59.919497 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -263.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.991074 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -83.090 Base-Backbone interact. energy: -0.185 local terms energy: -86.646382 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -24.323 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -265.304529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304529 (E_RNA) where: Base-Base interactions energy: -170.031 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.003 local terms energy: -95.270593 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.491 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -220.221230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.221230 (E_RNA) where: Base-Base interactions energy: -135.252 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.327 local terms energy: -84.642129 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -23.218 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -202.111649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.111649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.111649 (E_RNA) where: Base-Base interactions energy: -122.600 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.084 local terms energy: -79.427746 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.230 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: 207 Temperature: 1.100000 Total energy: -207.020309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.020309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.020309 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.141 local terms energy: -70.596819 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -17.937 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -106.610988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610988 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -40.692 Base-Backbone interact. energy: 0.026 local terms energy: -62.659933 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -108.861298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.861298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.861298 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -27.812 Base-Backbone interact. energy: 0.012 local terms energy: -50.534669 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.271 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -103.249630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249630 (E_RNA) where: Base-Base interactions energy: -45.223 where: short stacking energy: -45.223 Base-Backbone interact. energy: -0.085 local terms energy: -57.941190 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -90.186675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.186675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.186675 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -29.982 Base-Backbone interact. energy: 0.548 local terms energy: -60.751981 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -11.281 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: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -88.508267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508267 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -16.366 Base-Backbone interact. energy: -0.913 local terms energy: -54.032995 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: 3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -268.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.506235 (E_RNA) where: Base-Base interactions energy: -174.442 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.010 local terms energy: -94.054549 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -262.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.514594 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.103 local terms energy: -93.024972 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.651 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: 208 Temperature: 1.000000 Total energy: -224.911159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911159 (E_RNA) where: Base-Base interactions energy: -135.366 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.749 local terms energy: -88.796157 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -208.929276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929276 (E_RNA) where: Base-Base interactions energy: -125.685 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.001 local terms energy: -83.243053 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -197.978967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978967 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.611 local terms energy: -71.195272 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -14.841 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -125.482700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.482700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.482700 (E_RNA) where: Base-Base interactions energy: -57.100 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.345 local terms energy: -68.037723 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.607 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -111.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.471003 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -41.763 Base-Backbone interact. energy: -0.040 local terms energy: -66.140077 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -10.882 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -103.632671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632671 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -27.755 Base-Backbone interact. energy: -0.474 local terms energy: -53.492252 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -91.180687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.180687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.180687 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.129 local terms energy: -52.349762 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -86.888701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.888701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.888701 (E_RNA) where: Base-Base interactions energy: -23.864 where: short stacking energy: -18.722 Base-Backbone interact. energy: -0.516 local terms energy: -62.508683 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -274.194557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194557 (E_RNA) where: Base-Base interactions energy: -178.943 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.141 local terms energy: -95.110133 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -265.476576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476576 (E_RNA) where: Base-Base interactions energy: -178.636 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.212 local terms energy: -86.629106 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -22.234 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -242.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158174 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.001 local terms energy: -81.886860 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -23.569 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -194.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.541843 (E_RNA) where: Base-Base interactions energy: -118.991 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.008 local terms energy: -75.543328 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -16.325 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -200.445790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.445790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.445790 (E_RNA) where: Base-Base interactions energy: -125.533 where: short stacking energy: -64.227 Base-Backbone interact. energy: 0.102 local terms energy: -75.014420 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -113.194818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194818 (E_RNA) where: Base-Base interactions energy: -53.592 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.375 local terms energy: -59.227844 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -6.945 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -120.525246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.525246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.525246 (E_RNA) where: Base-Base interactions energy: -53.701 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.192 local terms energy: -66.632649 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -100.852673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.852673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.852673 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -33.838 Base-Backbone interact. energy: -0.277 local terms energy: -63.289031 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -94.519375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.519375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.519375 (E_RNA) where: Base-Base interactions energy: -41.149 where: short stacking energy: -25.141 Base-Backbone interact. energy: -0.424 local terms energy: -52.946316 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -97.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801224 (E_RNA) where: Base-Base interactions energy: -36.480 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.139 local terms energy: -61.181931 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -277.034991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.034991 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.031 local terms energy: -97.456499 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -260.978015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.978015 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.030 local terms energy: -91.497586 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -227.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.845955 (E_RNA) where: Base-Base interactions energy: -135.840 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.686 local terms energy: -91.320075 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -22.229 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -197.987174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.987174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.987174 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -63.896 Base-Backbone interact. energy: 0.013 local terms energy: -80.859474 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -211.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.961288 (E_RNA) where: Base-Base interactions energy: -131.757 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.350 local terms energy: -79.854169 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -17.038 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -116.910322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.910322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.910322 (E_RNA) where: Base-Base interactions energy: -45.226 where: short stacking energy: -38.959 Base-Backbone interact. energy: -0.125 local terms energy: -71.558829 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -168.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.286170 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.075 local terms energy: -61.133307 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -107.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.812818 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -42.806 Base-Backbone interact. energy: -0.122 local terms energy: -64.470769 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -106.142186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142186 (E_RNA) where: Base-Base interactions energy: -54.354 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.077 local terms energy: -51.711576 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.466856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.466856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.466856 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.104 local terms energy: -61.376611 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -5.374 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -271.043260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.043260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.043260 (E_RNA) where: Base-Base interactions energy: -180.007 where: short stacking energy: -86.149 Base-Backbone interact. energy: -0.146 local terms energy: -90.890085 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -25.239 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -270.854040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.854040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.854040 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.004 local terms energy: -93.264639 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -222.542077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.542077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.542077 (E_RNA) where: Base-Base interactions energy: -139.428 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.016 local terms energy: -83.098169 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -202.252435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.252435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.252435 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.527 local terms energy: -79.476097 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -198.925970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.925970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.925970 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -55.949 Base-Backbone interact. energy: -0.697 local terms energy: -77.584721 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -17.126 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -177.738139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.738139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.738139 (E_RNA) where: Base-Base interactions energy: -110.931 where: short stacking energy: -67.193 Base-Backbone interact. energy: -0.076 local terms energy: -66.731303 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -14.383 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -96.729430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.729430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.729430 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.138 local terms energy: -56.629144 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -91.823863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.823863 (E_RNA) where: Base-Base interactions energy: -38.767 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.604 local terms energy: -52.452472 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -87.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.501171 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -29.614 Base-Backbone interact. energy: 0.991 local terms energy: -58.403816 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -100.232818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.232818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.232818 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.028 local terms energy: -54.070019 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -2.709 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -264.225746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225746 (E_RNA) where: Base-Base interactions energy: -170.839 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.085 local terms energy: -93.301842 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -263.253687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.253687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.253687 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.002 local terms energy: -85.874727 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -221.468477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.468477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468477 (E_RNA) where: Base-Base interactions energy: -131.164 where: short stacking energy: -64.880 Base-Backbone interact. energy: 0.063 local terms energy: -90.367874 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -214.160602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.160602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160602 (E_RNA) where: Base-Base interactions energy: -133.865 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.319 local terms energy: -79.976652 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -194.440173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.440173 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -61.792 Base-Backbone interact. energy: 0.050 local terms energy: -84.439058 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -190.719011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.719011 (E_RNA) where: Base-Base interactions energy: -122.778 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.144 local terms energy: -67.796481 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -105.074489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.074489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.074489 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -21.297 Base-Backbone interact. energy: -0.674 local terms energy: -50.969724 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -10.645 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -111.854062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.854062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.854062 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.081 local terms energy: -67.879747 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -102.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569815 (E_RNA) where: Base-Base interactions energy: -42.114 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.066 local terms energy: -60.389443 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -91.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.651508 (E_RNA) where: Base-Base interactions energy: -32.080 where: short stacking energy: -32.142 Base-Backbone interact. energy: -0.050 local terms energy: -59.521844 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -266.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.543538 (E_RNA) where: Base-Base interactions energy: -177.026 where: short stacking energy: -80.683 Base-Backbone interact. energy: -1.026 local terms energy: -88.491531 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -12.723 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -268.712251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.712251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.712251 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -83.907 Base-Backbone interact. energy: 0.312 local terms energy: -97.411234 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.631 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -216.025069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.025069 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.058 local terms energy: -82.505733 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -200.152464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.152464 (E_RNA) where: Base-Base interactions energy: -117.119 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.334 local terms energy: -82.699570 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.291 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -207.165524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.165524 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -63.594 Base-Backbone interact. energy: -0.521 local terms energy: -75.434354 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.599 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -186.334858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.334858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.334858 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -52.938 Base-Backbone interact. energy: 4.328 local terms energy: -68.672008 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -101.752754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.752754 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.426 local terms energy: -59.768951 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -113.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.903142 (E_RNA) where: Base-Base interactions energy: -51.353 where: short stacking energy: -41.533 Base-Backbone interact. energy: 1.556 local terms energy: -64.106159 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -95.146441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.146441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.146441 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -36.021 Base-Backbone interact. energy: -0.177 local terms energy: -58.948528 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -88.439135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.439135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.439135 (E_RNA) where: Base-Base interactions energy: -37.715 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.119 local terms energy: -50.605472 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -270.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.465508 (E_RNA) where: Base-Base interactions energy: -171.655 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.099 local terms energy: -98.711159 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -261.725323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725323 (E_RNA) where: Base-Base interactions energy: -164.190 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.038 local terms energy: -97.497514 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -229.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.605666 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.008 local terms energy: -90.624204 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -197.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477108 (E_RNA) where: Base-Base interactions energy: -127.115 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.062 local terms energy: -70.300179 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -177.137566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.137566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.137566 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -65.324 Base-Backbone interact. energy: 0.290 local terms energy: -66.502559 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -15.070 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -181.141598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.141598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.141598 (E_RNA) where: Base-Base interactions energy: -99.427 where: short stacking energy: -50.963 Base-Backbone interact. energy: 0.027 local terms energy: -81.741904 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -19.603 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -111.991087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.991087 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -36.369 Base-Backbone interact. energy: -0.047 local terms energy: -65.710270 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -95.725710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.725710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.725710 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -33.949 Base-Backbone interact. energy: -0.346 local terms energy: -51.178256 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -4.384 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -95.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.952299 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -33.641 Base-Backbone interact. energy: 0.647 local terms energy: -60.937857 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -87.002769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.002769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.002769 (E_RNA) where: Base-Base interactions energy: -35.593 where: short stacking energy: -23.390 Base-Backbone interact. energy: -0.457 local terms energy: -50.953015 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -264.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.235238 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -77.401 Base-Backbone interact. energy: 0.828 local terms energy: -95.261223 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.562 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -271.438729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.438729 (E_RNA) where: Base-Base interactions energy: -177.416 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.005 local terms energy: -94.018149 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.749 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -222.048218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048218 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.141 local terms energy: -80.002075 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -24.389 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -198.994974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994974 (E_RNA) where: Base-Base interactions energy: -115.974 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.091 local terms energy: -82.929262 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -17.383 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -203.610013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610013 (E_RNA) where: Base-Base interactions energy: -117.788 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.906 local terms energy: -84.916744 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -181.478094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.478094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.478094 (E_RNA) where: Base-Base interactions energy: -105.845 where: short stacking energy: -55.115 Base-Backbone interact. energy: -0.133 local terms energy: -75.500193 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -93.737223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.737223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.737223 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -25.292 Base-Backbone interact. energy: -0.236 local terms energy: -50.930365 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -98.090547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.090547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.090547 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.479 local terms energy: -59.834157 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -109.685659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.685659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.685659 (E_RNA) where: Base-Base interactions energy: -44.286 where: short stacking energy: -44.286 Base-Backbone interact. energy: -0.096 local terms energy: -65.303400 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -7.854 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -93.664314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.664314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664314 (E_RNA) where: Base-Base interactions energy: -36.871 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.499 local terms energy: -56.294591 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -271.517450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.517450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.517450 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.021 local terms energy: -92.943497 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -258.646886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.646886 (E_RNA) where: Base-Base interactions energy: -173.331 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.065 local terms energy: -85.250704 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -202.607372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.607372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.607372 (E_RNA) where: Base-Base interactions energy: -117.300 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.010 local terms energy: -85.297219 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -19.079 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: 216 Temperature: 1.050000 Total energy: -214.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.336689 (E_RNA) where: Base-Base interactions energy: -133.225 where: short stacking energy: -65.141 Base-Backbone interact. energy: 0.209 local terms energy: -81.319712 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -219.987814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.987814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.987814 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.672 local terms energy: -80.925944 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -21.118 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -165.699516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.699516 (E_RNA) where: Base-Base interactions energy: -100.192 where: short stacking energy: -48.049 Base-Backbone interact. energy: -0.909 local terms energy: -64.598551 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -6.056 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -118.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.984253 (E_RNA) where: Base-Base interactions energy: -58.950 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.069 local terms energy: -59.964517 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -2.954 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -100.815821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.815821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815821 (E_RNA) where: Base-Base interactions energy: -42.711 where: short stacking energy: -24.958 Base-Backbone interact. energy: 0.765 local terms energy: -58.869042 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -95.419408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.419408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.419408 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -20.545 Base-Backbone interact. energy: -0.516 local terms energy: -54.343959 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -93.107546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.107546 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.199 local terms energy: -53.503817 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -263.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.754744 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.005 local terms energy: -84.885713 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -24.062 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -260.291950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.291950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.291950 (E_RNA) where: Base-Base interactions energy: -177.345 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.017 local terms energy: -82.929413 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -181.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.563966 (E_RNA) where: Base-Base interactions energy: -101.350 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.354 local terms energy: -79.859523 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -225.521222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.521222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.521222 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -79.295 Base-Backbone interact. energy: 0.739 local terms energy: -85.791659 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -198.674461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.674461 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.236 local terms energy: -69.449691 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -15.223 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: 217 Temperature: 1.150000 Total energy: -124.628773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.628773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.628773 (E_RNA) where: Base-Base interactions energy: -47.893 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.127 local terms energy: -76.608189 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -12.814 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -132.186359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.186359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.186359 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.091 local terms energy: -62.196747 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -11.029 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -136.049884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.049884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.049884 (E_RNA) where: Base-Base interactions energy: -72.085 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.001 local terms energy: -63.964051 where: bonds (distance) C4'-P energy: -6.385 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -12.828 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -141.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.023758 (E_RNA) where: Base-Base interactions energy: -73.980 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.285 local terms energy: -66.758509 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -6.934 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -86.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.434206 (E_RNA) where: Base-Base interactions energy: -28.326 where: short stacking energy: -15.888 Base-Backbone interact. energy: -0.304 local terms energy: -57.803823 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -272.410927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.410927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410927 (E_RNA) where: Base-Base interactions energy: -176.772 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.001 local terms energy: -95.638208 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -266.232003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.232003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.232003 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.017 local terms energy: -85.893400 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.286 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -239.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063798 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.000 local terms energy: -88.219894 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -201.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.184170 (E_RNA) where: Base-Base interactions energy: -128.843 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.288 local terms energy: -72.052264 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -212.434395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434395 (E_RNA) where: Base-Base interactions energy: -138.528 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.040 local terms energy: -73.866461 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -18.981 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: 218 Temperature: 1.150000 Total energy: -119.493078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.493078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.493078 (E_RNA) where: Base-Base interactions energy: -62.417 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.033 local terms energy: -57.043149 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -11.969 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -101.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.290843 (E_RNA) where: Base-Base interactions energy: -37.166 where: short stacking energy: -28.183 Base-Backbone interact. energy: 0.188 local terms energy: -64.312810 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -8.377 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -89.990916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.990916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.990916 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -23.545 Base-Backbone interact. energy: 0.382 local terms energy: -62.861408 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -3.465 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -91.912689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.912689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912689 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.404 local terms energy: -57.367043 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -92.688089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.688089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.688089 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.108 local terms energy: -54.134329 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -270.302009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.302009 (E_RNA) where: Base-Base interactions energy: -177.023 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.000 local terms energy: -93.279180 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -232.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774128 (E_RNA) where: Base-Base interactions energy: -144.175 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.026 local terms energy: -88.573427 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -24.606 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -254.702821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.702821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.702821 (E_RNA) where: Base-Base interactions energy: -168.691 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.301 local terms energy: -85.711425 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -197.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.644469 (E_RNA) where: Base-Base interactions energy: -116.810 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.008 local terms energy: -80.826215 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -22.631 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -194.526715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.526715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.526715 (E_RNA) where: Base-Base interactions energy: -116.391 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.440 local terms energy: -77.695695 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -119.974363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.974363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.974363 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -27.793 Base-Backbone interact. energy: 0.617 local terms energy: -47.748609 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -101.850043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850043 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -38.384 Base-Backbone interact. energy: 0.009 local terms energy: -58.093033 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -95.846670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.846670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.846670 (E_RNA) where: Base-Base interactions energy: -40.245 where: short stacking energy: -39.242 Base-Backbone interact. energy: 0.174 local terms energy: -55.775539 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -111.627308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.627308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.627308 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.401 local terms energy: -67.523665 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -2.146 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: 219 Temperature: 1.350000 Total energy: -90.932169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.932169 (E_RNA) where: Base-Base interactions energy: -34.297 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.163 local terms energy: -56.471870 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -275.398025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.398025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.398025 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -86.229 Base-Backbone interact. energy: 0.044 local terms energy: -93.669677 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -244.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.140484 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.006 local terms energy: -95.088758 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -223.084379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.084379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.084379 (E_RNA) where: Base-Base interactions energy: -141.689 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.000 local terms energy: -81.394749 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -24.572 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -252.656672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656672 (E_RNA) where: Base-Base interactions energy: -169.141 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.011 local terms energy: -83.504430 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -23.501 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -195.180027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.180027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.180027 (E_RNA) where: Base-Base interactions energy: -111.710 where: short stacking energy: -61.969 Base-Backbone interact. energy: 0.325 local terms energy: -83.795157 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -18.058 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -149.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.165527 (E_RNA) where: Base-Base interactions energy: -81.014 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.598 local terms energy: -67.553541 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -4.454 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -103.886665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.886665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.886665 (E_RNA) where: Base-Base interactions energy: -44.278 where: short stacking energy: -44.022 Base-Backbone interact. energy: -0.272 local terms energy: -59.336667 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -93.972949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.972949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.972949 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -30.949 Base-Backbone interact. energy: -0.009 local terms energy: -63.014884 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -99.834603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.834603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.834603 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -23.899 Base-Backbone interact. energy: -0.149 local terms energy: -52.941569 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -99.208208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.208208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.208208 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -17.885 Base-Backbone interact. energy: -0.614 local terms energy: -53.005093 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -278.241346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.241346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.241346 (E_RNA) where: Base-Base interactions energy: -181.632 where: short stacking energy: -93.816 Base-Backbone interact. energy: -0.000 local terms energy: -96.608835 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.349 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -228.378719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.378719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.378719 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -76.020 Base-Backbone interact. energy: -0.005 local terms energy: -86.626086 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -232.405036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.405036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.405036 (E_RNA) where: Base-Base interactions energy: -150.723 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.040 local terms energy: -81.641855 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -257.390912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.390912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.390912 (E_RNA) where: Base-Base interactions energy: -168.401 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.149 local terms energy: -88.840456 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.294 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -193.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.667040 (E_RNA) where: Base-Base interactions energy: -117.113 where: short stacking energy: -60.064 Base-Backbone interact. energy: -0.042 local terms energy: -76.511882 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -108.770145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770145 (E_RNA) where: Base-Base interactions energy: -50.349 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.250 local terms energy: -58.171117 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -97.985243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.985243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.985243 (E_RNA) where: Base-Base interactions energy: -36.039 where: short stacking energy: -36.039 Base-Backbone interact. energy: -0.287 local terms energy: -61.659794 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -93.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.307559 (E_RNA) where: Base-Base interactions energy: -43.205 where: short stacking energy: -28.892 Base-Backbone interact. energy: 1.386 local terms energy: -51.488122 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -83.466303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.466303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.466303 (E_RNA) where: Base-Base interactions energy: -29.363 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.151 local terms energy: -53.951961 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -7.193 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -93.731920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731920 (E_RNA) where: Base-Base interactions energy: -51.266 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.366 local terms energy: -42.099899 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -5.810 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -274.225565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.225565 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.007 local terms energy: -98.522826 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -26.536 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -225.657622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.657622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.657622 (E_RNA) where: Base-Base interactions energy: -136.346 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.112 local terms energy: -89.200397 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -264.489371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.489371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489371 (E_RNA) where: Base-Base interactions energy: -170.629 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.006 local terms energy: -93.854498 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.161 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -220.978640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.978640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.978640 (E_RNA) where: Base-Base interactions energy: -136.801 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.037 local terms energy: -84.140682 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.900 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -184.971788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.971788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.971788 (E_RNA) where: Base-Base interactions energy: -113.618 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.114 local terms energy: -71.240302 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -107.388656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.388656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.388656 (E_RNA) where: Base-Base interactions energy: -54.620 where: short stacking energy: -42.992 Base-Backbone interact. energy: -0.101 local terms energy: -52.667026 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -4.224 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -100.679027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.679027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.679027 (E_RNA) where: Base-Base interactions energy: -38.434 where: short stacking energy: -22.415 Base-Backbone interact. energy: -1.280 local terms energy: -60.965644 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -104.806921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806921 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -41.127 Base-Backbone interact. energy: -0.043 local terms energy: -63.636733 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -85.298802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.298802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.298802 (E_RNA) where: Base-Base interactions energy: -26.206 where: short stacking energy: -24.384 Base-Backbone interact. energy: -0.542 local terms energy: -58.550423 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -92.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.078041 (E_RNA) where: Base-Base interactions energy: -38.170 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.294 local terms energy: -53.613716 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -269.332691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.332691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.332691 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.120 local terms energy: -96.587069 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -29.419 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -257.178495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.178495 (E_RNA) where: Base-Base interactions energy: -165.432 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.042 local terms energy: -91.704764 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -223.390861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.390861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.390861 (E_RNA) where: Base-Base interactions energy: -142.922 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.031 local terms energy: -80.437517 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -18.864 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: 223 Temperature: 1.050000 Total energy: -218.433085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.433085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433085 (E_RNA) where: Base-Base interactions energy: -133.218 where: short stacking energy: -72.396 Base-Backbone interact. energy: 1.369 local terms energy: -86.584313 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -21.538 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -181.837816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.837816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.837816 (E_RNA) where: Base-Base interactions energy: -111.497 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.085 local terms energy: -70.256001 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -106.879390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.879390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.879390 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.019 local terms energy: -65.869789 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -113.630408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630408 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -40.957 Base-Backbone interact. energy: 0.492 local terms energy: -67.485527 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -7.680 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -105.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.428511 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.322 local terms energy: -70.066974 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -94.694743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.694743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.694743 (E_RNA) where: Base-Base interactions energy: -31.093 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.337 local terms energy: -63.264942 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -81.373540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373540 (E_RNA) where: Base-Base interactions energy: -29.105 where: short stacking energy: -22.882 Base-Backbone interact. energy: -0.159 local terms energy: -52.109240 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -266.184371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.184371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.184371 (E_RNA) where: Base-Base interactions energy: -179.351 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.030 local terms energy: -86.803437 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -23.820 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -264.613596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.613596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.613596 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.110 local terms energy: -88.987433 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -223.441467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.441467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.441467 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.021 local terms energy: -87.709674 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -213.547965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.547965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.547965 (E_RNA) where: Base-Base interactions energy: -130.279 where: short stacking energy: -69.014 Base-Backbone interact. energy: 1.107 local terms energy: -84.376565 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -177.750116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.750116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.750116 (E_RNA) where: Base-Base interactions energy: -104.413 where: short stacking energy: -61.404 Base-Backbone interact. energy: -0.055 local terms energy: -73.282609 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -112.088579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.088579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.088579 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.012 local terms energy: -61.468688 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -96.695844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.695844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695844 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.206 local terms energy: -67.538322 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -104.128373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.128373 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.243 local terms energy: -59.586521 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -88.694980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.694980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.694980 (E_RNA) where: Base-Base interactions energy: -29.694 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.254 local terms energy: -58.747123 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -99.052985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052985 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.202 local terms energy: -58.158905 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -273.739237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739237 (E_RNA) where: Base-Base interactions energy: -179.487 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.135 local terms energy: -94.117961 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -266.418544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.418544 (E_RNA) where: Base-Base interactions energy: -176.608 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.159 local terms energy: -89.651367 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -220.491749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.491749 (E_RNA) where: Base-Base interactions energy: -136.814 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.003 local terms energy: -83.675119 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -15.560 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: 225 Temperature: 1.050000 Total energy: -204.009675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.009675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.009675 (E_RNA) where: Base-Base interactions energy: -119.547 where: short stacking energy: -61.372 Base-Backbone interact. energy: -1.538 local terms energy: -82.924707 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -177.800605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.800605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.800605 (E_RNA) where: Base-Base interactions energy: -101.949 where: short stacking energy: -52.374 Base-Backbone interact. energy: 1.553 local terms energy: -77.404252 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -136.109144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.109144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.109144 (E_RNA) where: Base-Base interactions energy: -76.259 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.343 local terms energy: -59.507226 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -107.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.588640 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.230 local terms energy: -63.042933 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -4.713 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: 225 Temperature: 1.250000 Total energy: -109.076457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.076457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076457 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -25.458 Base-Backbone interact. energy: -0.287 local terms energy: -62.494739 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -100.248427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.248427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.248427 (E_RNA) where: Base-Base interactions energy: -45.304 where: short stacking energy: -28.026 Base-Backbone interact. energy: -0.193 local terms energy: -54.751412 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -7.419 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -89.625648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.625648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.625648 (E_RNA) where: Base-Base interactions energy: -35.316 where: short stacking energy: -31.321 Base-Backbone interact. energy: -1.376 local terms energy: -52.933886 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -269.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.959278 (E_RNA) where: Base-Base interactions energy: -173.589 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.001 local terms energy: -96.368887 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -260.065805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.065805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065805 (E_RNA) where: Base-Base interactions energy: -166.442 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.136 local terms energy: -93.487329 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -208.431331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.431331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.431331 (E_RNA) where: Base-Base interactions energy: -125.139 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.150 local terms energy: -83.142890 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -215.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902646 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.079 local terms energy: -82.307492 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -171.905536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.905536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.905536 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.643 local terms energy: -73.362218 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -114.266544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.266544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.266544 (E_RNA) where: Base-Base interactions energy: -51.881 where: short stacking energy: -42.876 Base-Backbone interact. energy: -0.069 local terms energy: -62.316313 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -6.550 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -143.171715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.171715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.171715 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.314 local terms energy: -56.054407 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -105.888855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.888855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.888855 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -38.378 Base-Backbone interact. energy: -0.571 local terms energy: -60.676685 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -9.663 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -90.692625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.692625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.692625 (E_RNA) where: Base-Base interactions energy: -28.814 where: short stacking energy: -23.694 Base-Backbone interact. energy: -1.177 local terms energy: -60.702102 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -95.943189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.943189 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.194 local terms energy: -63.836520 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -269.196523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.196523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.196523 (E_RNA) where: Base-Base interactions energy: -169.899 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.031 local terms energy: -99.266659 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -266.738081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.738081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.738081 (E_RNA) where: Base-Base interactions energy: -169.735 where: short stacking energy: -82.023 Base-Backbone interact. energy: -0.074 local terms energy: -96.928994 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -28.987 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -197.729856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.729856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.729856 (E_RNA) where: Base-Base interactions energy: -124.317 where: short stacking energy: -57.789 Base-Backbone interact. energy: -1.722 local terms energy: -71.690502 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -204.908623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.908623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.908623 (E_RNA) where: Base-Base interactions energy: -124.685 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.050 local terms energy: -80.173559 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -167.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.762787 (E_RNA) where: Base-Base interactions energy: -98.773 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.139 local terms energy: -68.850542 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -8.462 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -149.315123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.315123 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.041 local terms energy: -64.046501 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -148.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.678103 (E_RNA) where: Base-Base interactions energy: -79.057 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.613 local terms energy: -69.008403 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -87.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.423053 (E_RNA) where: Base-Base interactions energy: -23.571 where: short stacking energy: -17.474 Base-Backbone interact. energy: -0.338 local terms energy: -63.514686 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -90.649523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.649523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.649523 (E_RNA) where: Base-Base interactions energy: -36.853 where: short stacking energy: -29.694 Base-Backbone interact. energy: 0.635 local terms energy: -54.431430 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -80.355554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355554 (E_RNA) where: Base-Base interactions energy: -28.373 where: short stacking energy: -24.066 Base-Backbone interact. energy: -0.546 local terms energy: -51.437284 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -268.758220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.758220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758220 (E_RNA) where: Base-Base interactions energy: -178.369 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.050 local terms energy: -90.339455 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -264.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120884 (E_RNA) where: Base-Base interactions energy: -175.972 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.018 local terms energy: -88.131168 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -234.643962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643962 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.002 local terms energy: -83.912994 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.235 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -194.721424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.721424 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -60.297 Base-Backbone interact. energy: -0.092 local terms energy: -79.231431 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.107 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -184.435020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435020 (E_RNA) where: Base-Base interactions energy: -118.250 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.532 local terms energy: -65.653536 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -167.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.544998 (E_RNA) where: Base-Base interactions energy: -100.519 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.089 local terms energy: -66.936964 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -13.476 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -132.062782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.062782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.062782 (E_RNA) where: Base-Base interactions energy: -77.960 where: short stacking energy: -43.598 Base-Backbone interact. energy: -0.070 local terms energy: -54.032039 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -91.177151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.177151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.177151 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.020 local terms energy: -51.894139 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -81.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183508 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -31.476 Base-Backbone interact. energy: -0.825 local terms energy: -46.857283 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -81.995162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.995162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.995162 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -31.754 Base-Backbone interact. energy: 0.339 local terms energy: -48.929032 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -3.630 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -263.596750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.596750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.596750 (E_RNA) where: Base-Base interactions energy: -172.856 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.075 local terms energy: -90.665330 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -228.764138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.764138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.764138 (E_RNA) where: Base-Base interactions energy: -141.920 where: short stacking energy: -71.938 Base-Backbone interact. energy: -0.008 local terms energy: -86.835534 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -19.907 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -265.306055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.306055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.306055 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.002 local terms energy: -86.940478 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -206.727226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727226 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.012 local terms energy: -81.189028 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -198.114552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.114552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.114552 (E_RNA) where: Base-Base interactions energy: -126.180 where: short stacking energy: -55.775 Base-Backbone interact. energy: 1.202 local terms energy: -73.136518 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -197.501348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.501348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.501348 (E_RNA) where: Base-Base interactions energy: -121.728 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.044 local terms energy: -75.728533 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -17.655 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -119.462503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.462503 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -37.227 Base-Backbone interact. energy: 0.605 local terms energy: -58.964007 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.996 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -99.756853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.756853 (E_RNA) where: Base-Base interactions energy: -33.670 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.509 local terms energy: -65.577983 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -101.521366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.521366 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.353 local terms energy: -63.364115 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -83.529497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529497 (E_RNA) where: Base-Base interactions energy: -29.377 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.314 local terms energy: -53.838436 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -243.558877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.558877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.558877 (E_RNA) where: Base-Base interactions energy: -152.360 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.133 local terms energy: -91.065263 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -259.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.396513 (E_RNA) where: Base-Base interactions energy: -169.199 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.206 local terms energy: -89.991080 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -257.266038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.266038 (E_RNA) where: Base-Base interactions energy: -167.707 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.381 local terms energy: -89.177774 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.836 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -207.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.539578 (E_RNA) where: Base-Base interactions energy: -122.367 where: short stacking energy: -64.495 Base-Backbone interact. energy: 0.065 local terms energy: -85.238237 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -18.379 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -200.858954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.858954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.858954 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.045 local terms energy: -75.556302 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -182.369032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.369032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.369032 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -58.728 Base-Backbone interact. energy: -1.100 local terms energy: -79.901318 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -15.194 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -115.741098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741098 (E_RNA) where: Base-Base interactions energy: -56.849 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.128 local terms energy: -58.764740 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.703 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -104.681943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.681943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681943 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.329 local terms energy: -62.551863 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -102.229625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.229625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.229625 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -28.600 Base-Backbone interact. energy: 1.338 local terms energy: -55.149969 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.502 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -87.043541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043541 (E_RNA) where: Base-Base interactions energy: -29.272 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.928 local terms energy: -56.843438 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -232.319965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.319965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.319965 (E_RNA) where: Base-Base interactions energy: -148.646 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.011 local terms energy: -83.663879 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -19.446 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -259.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526416 (E_RNA) where: Base-Base interactions energy: -170.896 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.004 local terms energy: -88.626470 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -256.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.645621 (E_RNA) where: Base-Base interactions energy: -167.781 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.017 local terms energy: -88.847121 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -200.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284104 (E_RNA) where: Base-Base interactions energy: -115.271 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.091 local terms energy: -84.922177 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -198.572731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.572731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.572731 (E_RNA) where: Base-Base interactions energy: -130.613 where: short stacking energy: -69.785 Base-Backbone interact. energy: 0.132 local terms energy: -68.092192 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -158.655530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.655530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655530 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.251 local terms energy: -64.953066 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -9.337 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -101.093589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.093589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.093589 (E_RNA) where: Base-Base interactions energy: -39.923 where: short stacking energy: -37.772 Base-Backbone interact. energy: 0.661 local terms energy: -61.831695 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -120.622483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.622483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.622483 (E_RNA) where: Base-Base interactions energy: -52.446 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.657 local terms energy: -67.519730 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -9.394 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -94.444196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444196 (E_RNA) where: Base-Base interactions energy: -33.491 where: short stacking energy: -26.000 Base-Backbone interact. energy: 0.302 local terms energy: -61.255169 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -87.485003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.485003 (E_RNA) where: Base-Base interactions energy: -33.297 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.104 local terms energy: -54.083647 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -273.856847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.856847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.856847 (E_RNA) where: Base-Base interactions energy: -180.204 where: short stacking energy: -85.552 Base-Backbone interact. energy: 0.359 local terms energy: -94.012247 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -227.454313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454313 (E_RNA) where: Base-Base interactions energy: -138.124 where: short stacking energy: -73.758 Base-Backbone interact. energy: -0.001 local terms energy: -89.328880 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.033 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: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -260.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.847476 (E_RNA) where: Base-Base interactions energy: -167.150 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.079 local terms energy: -93.618038 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -199.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.695268 (E_RNA) where: Base-Base interactions energy: -123.208 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.108 local terms energy: -76.378649 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.886 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -187.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758647 (E_RNA) where: Base-Base interactions energy: -122.894 where: short stacking energy: -56.496 Base-Backbone interact. energy: 0.551 local terms energy: -65.415566 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -7.097 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -168.331944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331944 (E_RNA) where: Base-Base interactions energy: -101.449 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.170 local terms energy: -66.713313 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -103.004130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.004130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.004130 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -38.114 Base-Backbone interact. energy: -0.443 local terms energy: -59.677581 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -4.726 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: 232 Temperature: 1.250000 Total energy: -105.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189318 (E_RNA) where: Base-Base interactions energy: -55.081 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.343 local terms energy: -49.765316 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -96.918535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.918535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.918535 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -33.579 Base-Backbone interact. energy: 0.244 local terms energy: -61.283688 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -89.360839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.360839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.360839 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -19.040 Base-Backbone interact. energy: -0.586 local terms energy: -59.242366 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -272.584665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.584665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.584665 (E_RNA) where: Base-Base interactions energy: -177.157 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.006 local terms energy: -95.421891 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -256.063268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.063268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.063268 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.126 local terms energy: -81.802834 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -228.406924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.406924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.406924 (E_RNA) where: Base-Base interactions energy: -144.385 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.130 local terms energy: -83.892023 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -206.199734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.199734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.199734 (E_RNA) where: Base-Base interactions energy: -123.555 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.034 local terms energy: -82.610776 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -7.869 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -198.659911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.659911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659911 (E_RNA) where: Base-Base interactions energy: -122.924 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.086 local terms energy: -75.649651 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -107.598442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.598442 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -29.321 Base-Backbone interact. energy: 0.583 local terms energy: -64.551456 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -159.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.371508 (E_RNA) where: Base-Base interactions energy: -96.621 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.321 local terms energy: -62.429244 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -104.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.888668 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -34.564 Base-Backbone interact. energy: -0.229 local terms energy: -56.025338 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -107.930708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930708 (E_RNA) where: Base-Base interactions energy: -47.718 where: short stacking energy: -30.410 Base-Backbone interact. energy: 3.329 local terms energy: -63.541200 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -90.346709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.346709 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -19.285 Base-Backbone interact. energy: -0.838 local terms energy: -51.171504 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -261.352941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.352941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.352941 (E_RNA) where: Base-Base interactions energy: -169.252 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.243 local terms energy: -91.858087 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -14.024 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -269.920220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.920220 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.060 local terms energy: -96.048946 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -27.805 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -206.372143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.372143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.372143 (E_RNA) where: Base-Base interactions energy: -126.440 where: short stacking energy: -64.959 Base-Backbone interact. energy: 0.275 local terms energy: -80.207886 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -17.371 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -209.983917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.983917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983917 (E_RNA) where: Base-Base interactions energy: -130.809 where: short stacking energy: -72.454 Base-Backbone interact. energy: 1.859 local terms energy: -81.033865 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -210.127411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.127411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.127411 (E_RNA) where: Base-Base interactions energy: -133.440 where: short stacking energy: -64.509 Base-Backbone interact. energy: 0.805 local terms energy: -77.492393 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.518 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -114.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.768651 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.369 local terms energy: -60.005409 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.926 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -162.732517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.732517 (E_RNA) where: Base-Base interactions energy: -88.593 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.176 local terms energy: -73.963866 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -92.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.314120 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -42.833 Base-Backbone interact. energy: 0.708 local terms energy: -50.188662 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -5.268 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -85.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.453231 (E_RNA) where: Base-Base interactions energy: -35.755 where: short stacking energy: -35.247 Base-Backbone interact. energy: 0.164 local terms energy: -49.863110 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: 2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -91.115770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.115770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.115770 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.258 local terms energy: -55.477128 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -268.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180316 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.052 local terms energy: -91.073559 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -265.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.147759 (E_RNA) where: Base-Base interactions energy: -168.962 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.004 local terms energy: -96.181398 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -232.255719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.255719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.255719 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.041 local terms energy: -89.154730 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -213.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.745415 (E_RNA) where: Base-Base interactions energy: -127.526 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.002 local terms energy: -86.217441 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -22.901 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -189.969768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969768 (E_RNA) where: Base-Base interactions energy: -109.151 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.001 local terms energy: -80.818312 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -142.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.336007 (E_RNA) where: Base-Base interactions energy: -78.709 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.129 local terms energy: -63.497947 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -7.077 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -120.290017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.290017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.290017 (E_RNA) where: Base-Base interactions energy: -53.994 where: short stacking energy: -37.065 Base-Backbone interact. energy: -0.079 local terms energy: -66.217723 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -83.343833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.343833 (E_RNA) where: Base-Base interactions energy: -27.767 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.190 local terms energy: -55.386966 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -3.352 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -99.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.814290 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -32.295 Base-Backbone interact. energy: -0.129 local terms energy: -62.899945 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -89.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.954574 (E_RNA) where: Base-Base interactions energy: -33.119 where: short stacking energy: -23.213 Base-Backbone interact. energy: -0.327 local terms energy: -56.508821 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -269.500411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.500411 (E_RNA) where: Base-Base interactions energy: -177.824 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.035 local terms energy: -91.641499 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -263.676240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676240 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.002 local terms energy: -97.766144 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -225.692149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.692149 (E_RNA) where: Base-Base interactions energy: -136.427 where: short stacking energy: -77.035 Base-Backbone interact. energy: -0.003 local terms energy: -89.262260 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -22.797 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -209.227308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.227308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.227308 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -64.505 Base-Backbone interact. energy: 0.203 local terms energy: -81.371348 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -182.742414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.742414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.742414 (E_RNA) where: Base-Base interactions energy: -102.341 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.027 local terms energy: -80.374861 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -19.012 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: 236 Temperature: 1.150000 Total energy: -177.217810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.217810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.217810 (E_RNA) where: Base-Base interactions energy: -107.226 where: short stacking energy: -50.601 Base-Backbone interact. energy: -0.097 local terms energy: -69.893954 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -15.073 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -99.810417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.810417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.810417 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.509 local terms energy: -62.154547 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -92.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.130413 (E_RNA) where: Base-Base interactions energy: -33.553 where: short stacking energy: -33.553 Base-Backbone interact. energy: -0.223 local terms energy: -58.354530 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -86.585510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.585510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.585510 (E_RNA) where: Base-Base interactions energy: -32.943 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.107 local terms energy: -53.534970 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -85.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.773711 (E_RNA) where: Base-Base interactions energy: -24.613 where: short stacking energy: -24.613 Base-Backbone interact. energy: 1.024 local terms energy: -62.184831 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.907 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -271.792346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.792346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.792346 (E_RNA) where: Base-Base interactions energy: -184.114 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.343 local terms energy: -87.335502 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -271.701396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.701396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.701396 (E_RNA) where: Base-Base interactions energy: -184.357 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.045 local terms energy: -87.299507 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -26.005 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -236.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157993 (E_RNA) where: Base-Base interactions energy: -146.494 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.357 local terms energy: -89.307512 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -228.051809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.051809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.051809 (E_RNA) where: Base-Base interactions energy: -147.592 where: short stacking energy: -74.034 Base-Backbone interact. energy: -0.058 local terms energy: -80.401650 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -192.896539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.896539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.896539 (E_RNA) where: Base-Base interactions energy: -113.114 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.098 local terms energy: -79.684671 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -10.752 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -175.728715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.728715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.728715 (E_RNA) where: Base-Base interactions energy: -113.410 where: short stacking energy: -50.225 Base-Backbone interact. energy: -0.220 local terms energy: -62.099408 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -13.253 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -106.926338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926338 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.248 local terms energy: -66.391286 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -107.299534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.299534 (E_RNA) where: Base-Base interactions energy: -55.737 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.350 local terms energy: -51.211900 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -8.846 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -102.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.426188 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.464 local terms energy: -65.224647 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -93.809333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.809333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.809333 (E_RNA) where: Base-Base interactions energy: -37.992 where: short stacking energy: -31.862 Base-Backbone interact. energy: 1.072 local terms energy: -56.888808 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -276.739539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.739539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.739539 (E_RNA) where: Base-Base interactions energy: -178.362 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.141 local terms energy: -98.237244 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -261.407185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.407185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.407185 (E_RNA) where: Base-Base interactions energy: -167.862 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.010 local terms energy: -93.534912 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -20.851 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -230.316520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.316520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.316520 (E_RNA) where: Base-Base interactions energy: -148.744 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.061 local terms energy: -81.511870 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -234.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.922399 (E_RNA) where: Base-Base interactions energy: -142.591 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.063 local terms energy: -92.268130 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -194.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.477925 (E_RNA) where: Base-Base interactions energy: -127.114 where: short stacking energy: -57.953 Base-Backbone interact. energy: 0.244 local terms energy: -67.608427 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -177.755015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755015 (E_RNA) where: Base-Base interactions energy: -108.106 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.106 local terms energy: -69.542956 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -105.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.288194 (E_RNA) where: Base-Base interactions energy: -51.184 where: short stacking energy: -32.753 Base-Backbone interact. energy: -0.423 local terms energy: -53.680954 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -100.051798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.051798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.051798 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -41.715 Base-Backbone interact. energy: 0.375 local terms energy: -58.416943 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -97.346560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.346560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.346560 (E_RNA) where: Base-Base interactions energy: -38.866 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.015 local terms energy: -58.465011 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -79.616368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.616368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.616368 (E_RNA) where: Base-Base interactions energy: -21.829 where: short stacking energy: -17.058 Base-Backbone interact. energy: -0.305 local terms energy: -57.481729 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -270.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236867 (E_RNA) where: Base-Base interactions energy: -180.392 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.315 local terms energy: -90.160226 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -26.161 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -259.195516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195516 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.001 local terms energy: -91.628712 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -241.870916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870916 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.001 local terms energy: -90.655747 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -182.224940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.224940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.224940 (E_RNA) where: Base-Base interactions energy: -104.893 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.010 local terms energy: -77.321236 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -216.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.345040 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.059 local terms energy: -79.812339 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -182.978138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.978138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.978138 (E_RNA) where: Base-Base interactions energy: -108.333 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.851 local terms energy: -73.794575 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -8.947 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -114.130786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.130786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.130786 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.330 local terms energy: -74.907707 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -12.324 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: 239 Temperature: 1.250000 Total energy: -110.890843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.890843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.890843 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.153 local terms energy: -59.476487 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -10.697 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -101.241240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.241240 (E_RNA) where: Base-Base interactions energy: -37.933 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.110 local terms energy: -63.198113 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -11.244 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -97.228506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228506 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -36.717 Base-Backbone interact. energy: -0.079 local terms energy: -56.978136 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -269.057223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.057223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.057223 (E_RNA) where: Base-Base interactions energy: -177.249 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.054 local terms energy: -91.754075 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.680 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -268.512062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.512062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.512062 (E_RNA) where: Base-Base interactions energy: -178.763 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.056 local terms energy: -89.693044 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -234.941100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.941100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.941100 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.086 local terms energy: -77.580126 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -191.709680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.709680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.709680 (E_RNA) where: Base-Base interactions energy: -111.592 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.060 local terms energy: -80.057618 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -193.055550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.055550 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.253 local terms energy: -75.233128 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -187.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758647 (E_RNA) where: Base-Base interactions energy: -105.320 where: short stacking energy: -51.976 Base-Backbone interact. energy: 0.158 local terms energy: -82.596800 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -115.289942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.289942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.289942 (E_RNA) where: Base-Base interactions energy: -44.946 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.801 local terms energy: -69.542586 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -89.684289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684289 (E_RNA) where: Base-Base interactions energy: -42.155 where: short stacking energy: -16.859 Base-Backbone interact. energy: 2.287 local terms energy: -49.816282 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: 8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -94.434608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.434608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.434608 (E_RNA) where: Base-Base interactions energy: -28.210 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.013 local terms energy: -66.211686 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -79.888225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.888225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.888225 (E_RNA) where: Base-Base interactions energy: -22.800 where: short stacking energy: -19.404 Base-Backbone interact. energy: -0.432 local terms energy: -56.656126 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -4.575 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -260.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409129 (E_RNA) where: Base-Base interactions energy: -171.409 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.048 local terms energy: -88.952292 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -19.979 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -265.476010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476010 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.067 local terms energy: -94.703109 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -216.634823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.634823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.634823 (E_RNA) where: Base-Base interactions energy: -127.302 where: short stacking energy: -69.365 Base-Backbone interact. energy: -0.050 local terms energy: -89.282485 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -202.103115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.103115 (E_RNA) where: Base-Base interactions energy: -121.843 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.763 local terms energy: -79.497245 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -194.520852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.520852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.520852 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.025 local terms energy: -71.750396 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -176.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.500783 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -50.020 Base-Backbone interact. energy: 0.424 local terms energy: -65.072759 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -2.743 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -105.845218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.845218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.845218 (E_RNA) where: Base-Base interactions energy: -40.186 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.145 local terms energy: -65.514250 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -111.569253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.569253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.569253 (E_RNA) where: Base-Base interactions energy: -43.148 where: short stacking energy: -42.649 Base-Backbone interact. energy: -0.006 local terms energy: -68.415248 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -9.150 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -95.123032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123032 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.143 local terms energy: -59.004974 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -0.749 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -89.386310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386310 (E_RNA) where: Base-Base interactions energy: -34.082 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.046 local terms energy: -55.258577 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -265.447232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.447232 (E_RNA) where: Base-Base interactions energy: -178.729 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.454 local terms energy: -86.264881 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -257.701554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.701554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.701554 (E_RNA) where: Base-Base interactions energy: -166.975 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.080 local terms energy: -90.647296 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -197.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.118946 (E_RNA) where: Base-Base interactions energy: -118.379 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.666 local terms energy: -78.073919 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -216.218941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.218941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.218941 (E_RNA) where: Base-Base interactions energy: -129.769 where: short stacking energy: -70.723 Base-Backbone interact. energy: 1.041 local terms energy: -87.490354 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -9.211 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -189.315223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.315223 (E_RNA) where: Base-Base interactions energy: -115.578 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.009 local terms energy: -73.728365 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -13.481 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -202.407065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407065 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.752 local terms energy: -73.027437 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -106.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.179026 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -17.431 Base-Backbone interact. energy: -1.166 local terms energy: -63.293986 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -5.136 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -84.377223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.377223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.377223 (E_RNA) where: Base-Base interactions energy: -32.510 where: short stacking energy: -8.998 Base-Backbone interact. energy: -0.635 local terms energy: -51.232298 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -84.503623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.503623 (E_RNA) where: Base-Base interactions energy: -31.306 where: short stacking energy: -18.859 Base-Backbone interact. energy: -0.241 local terms energy: -52.956976 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -92.263780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.263780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.263780 (E_RNA) where: Base-Base interactions energy: -42.372 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.221 local terms energy: -49.670790 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -272.833900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.833900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.833900 (E_RNA) where: Base-Base interactions energy: -181.260 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.094 local terms energy: -91.480391 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -267.980024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.980024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.980024 (E_RNA) where: Base-Base interactions energy: -180.462 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.394 local terms energy: -87.123870 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.677 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -231.951039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.951039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.951039 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.072 local terms energy: -86.188603 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -23.714 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: 243 Temperature: 1.050000 Total energy: -193.962968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.962968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.962968 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.094 local terms energy: -68.484353 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -15.241 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -212.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839263 (E_RNA) where: Base-Base interactions energy: -133.094 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.066 local terms energy: -79.678621 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -189.900255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.900255 (E_RNA) where: Base-Base interactions energy: -122.035 where: short stacking energy: -57.438 Base-Backbone interact. energy: -0.040 local terms energy: -67.825254 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.011 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -99.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536640 (E_RNA) where: Base-Base interactions energy: -26.346 where: short stacking energy: -26.346 Base-Backbone interact. energy: -0.007 local terms energy: -73.184355 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -8.681 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -101.529114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.529114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.529114 (E_RNA) where: Base-Base interactions energy: -33.355 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.131 local terms energy: -68.043564 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -95.899858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.899858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.899858 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -22.110 Base-Backbone interact. energy: -0.209 local terms energy: -47.731807 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -91.308688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.308688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.308688 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.834 Base-Backbone interact. energy: 0.188 local terms energy: -48.663492 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -270.148112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.148112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148112 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -87.025 Base-Backbone interact. energy: 0.118 local terms energy: -89.199863 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -25.137 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -270.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.250088 (E_RNA) where: Base-Base interactions energy: -182.437 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.009 local terms energy: -87.803838 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -27.358 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -202.671278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.671278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.671278 (E_RNA) where: Base-Base interactions energy: -121.247 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.746 local terms energy: -80.678704 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -210.071260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.071260 (E_RNA) where: Base-Base interactions energy: -124.731 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.001 local terms energy: -85.338918 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -20.651 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -208.862075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.862075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.862075 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -72.149 Base-Backbone interact. energy: -0.107 local terms energy: -81.037342 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -198.509085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.509085 (E_RNA) where: Base-Base interactions energy: -117.950 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.033 local terms energy: -80.526352 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -99.083547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.083547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.083547 (E_RNA) where: Base-Base interactions energy: -30.301 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.083 local terms energy: -68.700125 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -10.174 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -95.359378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.359378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.359378 (E_RNA) where: Base-Base interactions energy: -37.707 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.154 local terms energy: -57.498531 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -5.706 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -81.559213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.559213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.559213 (E_RNA) where: Base-Base interactions energy: -25.158 where: short stacking energy: -25.158 Base-Backbone interact. energy: 0.402 local terms energy: -56.803004 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.450 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -99.174245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.174245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.174245 (E_RNA) where: Base-Base interactions energy: -45.064 where: short stacking energy: -26.874 Base-Backbone interact. energy: 0.072 local terms energy: -54.181618 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -265.465260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.465260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.465260 (E_RNA) where: Base-Base interactions energy: -172.470 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.022 local terms energy: -92.972958 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -27.667 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -266.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.025122 (E_RNA) where: Base-Base interactions energy: -176.550 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.072 local terms energy: -89.403245 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -203.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.877127 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.053 local terms energy: -75.029878 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -18.796 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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -215.204951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204951 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.003 local terms energy: -81.482541 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -24.664 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -198.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396762 (E_RNA) where: Base-Base interactions energy: -121.157 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.064 local terms energy: -77.176194 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.488 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -180.308265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.308265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.308265 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -48.012 Base-Backbone interact. energy: -0.133 local terms energy: -67.851370 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -128.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147936 (E_RNA) where: Base-Base interactions energy: -64.103 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.963 local terms energy: -63.081905 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -95.808645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.808645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.808645 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.460 local terms energy: -53.494270 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -6.105 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -98.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.151061 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.198 local terms energy: -59.396903 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.875 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -98.556326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.556326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.556326 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.107 local terms energy: -51.130914 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -277.981158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.981158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.981158 (E_RNA) where: Base-Base interactions energy: -183.368 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.001 local terms energy: -94.612387 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -262.468372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468372 (E_RNA) where: Base-Base interactions energy: -170.625 where: short stacking energy: -77.652 Base-Backbone interact. energy: -0.105 local terms energy: -91.738671 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -210.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.139519 (E_RNA) where: Base-Base interactions energy: -129.155 where: short stacking energy: -66.863 Base-Backbone interact. energy: 0.579 local terms energy: -81.562697 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -194.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.777111 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -55.484 Base-Backbone interact. energy: 0.724 local terms energy: -78.330383 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -192.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353975 (E_RNA) where: Base-Base interactions energy: -121.200 where: short stacking energy: -49.296 Base-Backbone interact. energy: -1.285 local terms energy: -69.869081 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -14.791 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -188.616962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.616962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.616962 (E_RNA) where: Base-Base interactions energy: -116.535 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.004 local terms energy: -72.078022 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -115.928549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.928549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.928549 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.030 local terms energy: -68.390849 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -133.084286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.084286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.084286 (E_RNA) where: Base-Base interactions energy: -66.299 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.290 local terms energy: -66.495301 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -92.495095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.495095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.495095 (E_RNA) where: Base-Base interactions energy: -26.563 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.913 local terms energy: -65.019159 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -3.967 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -84.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.166635 (E_RNA) where: Base-Base interactions energy: -30.165 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.006 local terms energy: -53.996037 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -11.802 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -273.393757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393757 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.006 local terms energy: -97.238271 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -16.672 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -266.412522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.412522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412522 (E_RNA) where: Base-Base interactions energy: -173.906 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.094 local terms energy: -92.412400 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.600 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: 247 Temperature: 1.000000 Total energy: -211.072131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.072131 (E_RNA) where: Base-Base interactions energy: -127.585 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.667 local terms energy: -82.820886 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -20.610 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -209.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.022234 (E_RNA) where: Base-Base interactions energy: -131.871 where: short stacking energy: -63.372 Base-Backbone interact. energy: -1.995 local terms energy: -75.156285 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -179.692068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.692068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.692068 (E_RNA) where: Base-Base interactions energy: -108.535 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.055 local terms energy: -71.102501 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -193.905896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.905896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.905896 (E_RNA) where: Base-Base interactions energy: -116.769 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.054 local terms energy: -77.082706 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -123.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562413 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -51.364 Base-Backbone interact. energy: 0.556 local terms energy: -57.680643 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -82.845781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.845781 (E_RNA) where: Base-Base interactions energy: -31.198 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.175 local terms energy: -51.473136 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -112.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.436416 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -40.535 Base-Backbone interact. energy: -0.049 local terms energy: -63.636883 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -110.812591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.812591 (E_RNA) where: Base-Base interactions energy: -51.958 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.015 local terms energy: -58.839460 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -271.810555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.810555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810555 (E_RNA) where: Base-Base interactions energy: -186.071 where: short stacking energy: -86.381 Base-Backbone interact. energy: -1.073 local terms energy: -84.666596 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -263.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.952247 (E_RNA) where: Base-Base interactions energy: -174.282 where: short stacking energy: -91.855 Base-Backbone interact. energy: 1.059 local terms energy: -90.728400 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -25.570 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -208.273175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.273175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.273175 (E_RNA) where: Base-Base interactions energy: -134.039 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.087 local terms energy: -74.147614 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -200.662084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.662084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.662084 (E_RNA) where: Base-Base interactions energy: -126.016 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.435 local terms energy: -74.210661 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -12.495 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -204.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.179802 (E_RNA) where: Base-Base interactions energy: -129.121 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.385 local terms energy: -74.673870 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -163.072190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.072190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.072190 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -50.774 Base-Backbone interact. energy: 0.314 local terms energy: -77.372882 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -13.629 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -120.279217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.279217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.279217 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -35.835 Base-Backbone interact. energy: -0.158 local terms energy: -52.010784 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -169.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.238256 (E_RNA) where: Base-Base interactions energy: -95.517 where: short stacking energy: -52.280 Base-Backbone interact. energy: -0.135 local terms energy: -73.586988 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -100.675237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.675237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.675237 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -34.663 Base-Backbone interact. energy: 0.188 local terms energy: -62.313802 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.053014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.053014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.053014 (E_RNA) where: Base-Base interactions energy: -28.284 where: short stacking energy: -28.284 Base-Backbone interact. energy: -0.278 local terms energy: -52.491839 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -271.654691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.654691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.654691 (E_RNA) where: Base-Base interactions energy: -177.015 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.002 local terms energy: -94.638208 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -231.808430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808430 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.176 local terms energy: -81.410665 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -254.423623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.423623 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.002 local terms energy: -89.892615 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -187.412675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.412675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.412675 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.304 local terms energy: -77.819445 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -14.820 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -199.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.215629 (E_RNA) where: Base-Base interactions energy: -127.830 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.402 local terms energy: -70.983829 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -166.398333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.398333 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.036 local terms energy: -68.013201 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -112.580513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.580513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.580513 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.194 local terms energy: -67.262202 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -128.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.265921 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -42.821 Base-Backbone interact. energy: -0.114 local terms energy: -55.327656 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.530 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -101.045681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.045681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.045681 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.056 local terms energy: -53.395510 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -92.291508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.291508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.291508 (E_RNA) where: Base-Base interactions energy: -41.668 where: short stacking energy: -35.937 Base-Backbone interact. energy: 0.475 local terms energy: -51.098845 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -229.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532766 (E_RNA) where: Base-Base interactions energy: -138.301 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.111 local terms energy: -91.120541 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -258.460666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.460666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.460666 (E_RNA) where: Base-Base interactions energy: -176.931 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.152 local terms energy: -81.377210 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -263.089085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.089085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.089085 (E_RNA) where: Base-Base interactions energy: -175.347 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.004 local terms energy: -87.738031 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -24.788 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -184.518479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.518479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.518479 (E_RNA) where: Base-Base interactions energy: -108.013 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.358 local terms energy: -76.147150 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -11.995 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -202.839450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.839450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.839450 (E_RNA) where: Base-Base interactions energy: -121.071 where: short stacking energy: -57.314 Base-Backbone interact. energy: -0.424 local terms energy: -81.344768 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -157.150528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.150528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.150528 (E_RNA) where: Base-Base interactions energy: -96.116 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.144 local terms energy: -60.890276 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -5.874 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -146.259091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.259091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.259091 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.077 local terms energy: -61.073717 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -107.167351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.167351 (E_RNA) where: Base-Base interactions energy: -40.308 where: short stacking energy: -40.256 Base-Backbone interact. energy: 0.795 local terms energy: -67.655258 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -108.041240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.041240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.041240 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -33.480 Base-Backbone interact. energy: -0.050 local terms energy: -63.154877 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -86.114896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.114896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.114896 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -25.523 Base-Backbone interact. energy: 4.202 local terms energy: -49.161949 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -229.203207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.203207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.203207 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -74.933 Base-Backbone interact. energy: 0.030 local terms energy: -87.974811 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -18.134 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -262.764447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.764447 (E_RNA) where: Base-Base interactions energy: -170.983 where: short stacking energy: -84.841 Base-Backbone interact. energy: 0.577 local terms energy: -92.358208 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -25.688 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -260.022461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022461 (E_RNA) where: Base-Base interactions energy: -168.973 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.003 local terms energy: -91.046825 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -23.290 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -202.518906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.518906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518906 (E_RNA) where: Base-Base interactions energy: -121.861 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.086 local terms energy: -80.571791 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -219.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.344683 (E_RNA) where: Base-Base interactions energy: -140.709 where: short stacking energy: -68.753 Base-Backbone interact. energy: -1.254 local terms energy: -77.381694 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -19.020 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -162.260130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.260130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.260130 (E_RNA) where: Base-Base interactions energy: -92.916 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.063 local terms energy: -69.281314 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -108.421331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421331 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.092 local terms energy: -70.066272 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -108.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.739931 (E_RNA) where: Base-Base interactions energy: -39.649 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.553 local terms energy: -68.537984 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -108.549502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549502 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -47.167 Base-Backbone interact. energy: 1.503 local terms energy: -62.593261 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -85.555265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555265 (E_RNA) where: Base-Base interactions energy: -26.330 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.131 local terms energy: -59.094092 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -264.842705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.842705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.842705 (E_RNA) where: Base-Base interactions energy: -171.211 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.083 local terms energy: -93.548975 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -22.612 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -233.994578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.994578 (E_RNA) where: Base-Base interactions energy: -148.889 where: short stacking energy: -77.248 Base-Backbone interact. energy: 2.199 local terms energy: -87.304088 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -265.021846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.021846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.021846 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.298 local terms energy: -93.166395 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -201.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.605634 (E_RNA) where: Base-Base interactions energy: -125.226 where: short stacking energy: -67.022 Base-Backbone interact. energy: 0.033 local terms energy: -76.413520 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -202.419855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.419855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.419855 (E_RNA) where: Base-Base interactions energy: -130.229 where: short stacking energy: -57.652 Base-Backbone interact. energy: -0.910 local terms energy: -71.280691 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -13.151 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -179.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.302947 (E_RNA) where: Base-Base interactions energy: -104.488 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.098 local terms energy: -74.717287 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -103.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.144639 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.220 local terms energy: -62.554114 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -94.257316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.257316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.257316 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.023 local terms energy: -61.684043 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -86.661805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661805 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.156 local terms energy: -49.347542 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -94.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.116396 (E_RNA) where: Base-Base interactions energy: -40.903 where: short stacking energy: -22.703 Base-Backbone interact. energy: -0.068 local terms energy: -53.144701 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -276.626637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626637 (E_RNA) where: Base-Base interactions energy: -184.408 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.006 local terms energy: -92.212723 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -258.942370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.942370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942370 (E_RNA) where: Base-Base interactions energy: -165.661 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.108 local terms energy: -93.174017 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -22.270 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -225.535028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.535028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.535028 (E_RNA) where: Base-Base interactions energy: -146.199 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.142 local terms energy: -79.194544 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -15.399 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -210.445395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.445395 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.118 local terms energy: -79.710156 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -182.089467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.089467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.089467 (E_RNA) where: Base-Base interactions energy: -111.230 where: short stacking energy: -64.764 Base-Backbone interact. energy: -0.402 local terms energy: -70.457970 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -203.064044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.064044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.064044 (E_RNA) where: Base-Base interactions energy: -131.914 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.645 local terms energy: -70.504215 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -17.777 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -107.554662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554662 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.252 local terms energy: -64.962520 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -95.753833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.753833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.753833 (E_RNA) where: Base-Base interactions energy: -35.802 where: short stacking energy: -24.859 Base-Backbone interact. energy: -0.111 local terms energy: -59.841287 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -92.699799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.699799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.699799 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.350 local terms energy: -57.721037 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -85.431334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.431334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.431334 (E_RNA) where: Base-Base interactions energy: -27.378 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.109 local terms energy: -57.944922 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -266.351261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.351261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.351261 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.097 local terms energy: -94.404077 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -13.522 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -264.776619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.776619 (E_RNA) where: Base-Base interactions energy: -168.832 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.064 local terms energy: -95.880808 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -27.534 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -211.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.444820 (E_RNA) where: Base-Base interactions energy: -134.516 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.232 local terms energy: -76.696246 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -193.408357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.408357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.408357 (E_RNA) where: Base-Base interactions energy: -110.043 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.949 local terms energy: -82.416037 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -199.835759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.835759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.835759 (E_RNA) where: Base-Base interactions energy: -124.521 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.021 local terms energy: -75.293829 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -171.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.291318 (E_RNA) where: Base-Base interactions energy: -106.581 where: short stacking energy: -56.409 Base-Backbone interact. energy: -1.053 local terms energy: -63.657635 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -92.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756732 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.109 local terms energy: -55.136790 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -92.130602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.130602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.130602 (E_RNA) where: Base-Base interactions energy: -43.660 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.307 local terms energy: -48.163610 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -87.990798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.990798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.990798 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -22.778 Base-Backbone interact. energy: -0.179 local terms energy: -55.283325 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -85.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.531030 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.560 local terms energy: -51.821723 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -5.120 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -268.536766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.536766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.536766 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.037 local terms energy: -94.851373 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -26.263 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -271.747613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.747613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.747613 (E_RNA) where: Base-Base interactions energy: -177.145 where: short stacking energy: -75.955 Base-Backbone interact. energy: 0.195 local terms energy: -94.797969 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -219.217619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.217619 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -65.987 Base-Backbone interact. energy: 0.331 local terms energy: -84.298158 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -188.234329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.234329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.234329 (E_RNA) where: Base-Base interactions energy: -112.630 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.404 local terms energy: -75.199836 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -15.300 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -198.338719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.338719 (E_RNA) where: Base-Base interactions energy: -120.304 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.338 local terms energy: -77.697251 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -182.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.766505 (E_RNA) where: Base-Base interactions energy: -113.660 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.042 local terms energy: -69.064519 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -11.710 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -103.569205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569205 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.060 local terms energy: -61.762523 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -102.255763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.255763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.255763 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -37.030 Base-Backbone interact. energy: 0.163 local terms energy: -56.686045 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: 0.073 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -92.846087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.846087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.846087 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -27.649 Base-Backbone interact. energy: 0.499 local terms energy: -50.783981 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -0.162 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -91.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.493839 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.339 local terms energy: -60.224755 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -13.239 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -270.676691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.676691 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -78.048 Base-Backbone interact. energy: 0.076 local terms energy: -89.792113 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -262.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.233926 (E_RNA) where: Base-Base interactions energy: -166.357 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.095 local terms energy: -95.782634 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -24.651 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -225.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.471163 (E_RNA) where: Base-Base interactions energy: -135.371 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.129 local terms energy: -89.971037 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -195.979009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.979009 (E_RNA) where: Base-Base interactions energy: -112.305 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.012 local terms energy: -83.661688 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -192.461456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.461456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.461456 (E_RNA) where: Base-Base interactions energy: -113.576 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.271 local terms energy: -78.614417 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -193.905087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.905087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.905087 (E_RNA) where: Base-Base interactions energy: -110.627 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.480 local terms energy: -82.797768 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -101.641482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.641482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641482 (E_RNA) where: Base-Base interactions energy: -31.447 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.138 local terms energy: -70.056883 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -92.166100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.166100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.166100 (E_RNA) where: Base-Base interactions energy: -34.117 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.219 local terms energy: -57.829499 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -105.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.761452 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.121 local terms energy: -60.085120 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -99.099883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.099883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.099883 (E_RNA) where: Base-Base interactions energy: -41.522 where: short stacking energy: -41.152 Base-Backbone interact. energy: 0.257 local terms energy: -57.834664 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -270.883970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.883970 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.086 local terms energy: -93.446800 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -263.433639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.433639 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.028 local terms energy: -85.801013 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -25.174 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -210.704040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.704040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.704040 (E_RNA) where: Base-Base interactions energy: -126.737 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.001 local terms energy: -83.965458 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -214.564989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564989 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -73.469 Base-Backbone interact. energy: 0.171 local terms energy: -81.442378 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -180.250413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.250413 (E_RNA) where: Base-Base interactions energy: -107.841 where: short stacking energy: -50.356 Base-Backbone interact. energy: 0.342 local terms energy: -72.751189 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -12.970 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: 257 Temperature: 1.150000 Total energy: -189.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.656091 (E_RNA) where: Base-Base interactions energy: -112.699 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.037 local terms energy: -76.919497 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -18.997 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -104.428620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.428620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.428620 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -29.998 Base-Backbone interact. energy: 0.551 local terms energy: -55.795469 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -114.504891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.504891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.504891 (E_RNA) where: Base-Base interactions energy: -49.979 where: short stacking energy: -47.238 Base-Backbone interact. energy: 1.169 local terms energy: -65.695728 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -85.115362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.115362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.115362 (E_RNA) where: Base-Base interactions energy: -27.393 where: short stacking energy: -20.006 Base-Backbone interact. energy: -0.325 local terms energy: -57.397681 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -91.590298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.590298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.590298 (E_RNA) where: Base-Base interactions energy: -39.326 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.303 local terms energy: -51.961658 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -273.916792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.916792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.916792 (E_RNA) where: Base-Base interactions energy: -184.245 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.100 local terms energy: -89.571497 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -257.337009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.337009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.337009 (E_RNA) where: Base-Base interactions energy: -174.804 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.112 local terms energy: -82.421547 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -229.361076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.361076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.361076 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -77.798 Base-Backbone interact. energy: 0.673 local terms energy: -84.823844 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -19.819 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -206.736696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.736696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.736696 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.212 local terms energy: -82.939837 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -201.299099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299099 (E_RNA) where: Base-Base interactions energy: -121.483 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.030 local terms energy: -79.786054 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -197.245237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.245237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.245237 (E_RNA) where: Base-Base interactions energy: -114.255 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.613 local terms energy: -82.376646 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -109.441014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441014 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -45.355 Base-Backbone interact. energy: -0.078 local terms energy: -63.441307 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -7.587 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: 258 Temperature: 1.250000 Total energy: -112.932503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932503 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -33.411 Base-Backbone interact. energy: -0.150 local terms energy: -58.462421 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -1.843 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -108.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.116333 (E_RNA) where: Base-Base interactions energy: -42.465 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.091 local terms energy: -65.560131 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -7.551 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -85.584730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.584730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.584730 (E_RNA) where: Base-Base interactions energy: -37.419 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.273 local terms energy: -47.892699 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -10.281 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -271.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.164319 (E_RNA) where: Base-Base interactions energy: -179.846 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.013 local terms energy: -91.305333 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -272.237597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237597 (E_RNA) where: Base-Base interactions energy: -179.702 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.592 local terms energy: -91.943537 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -25.017 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -232.862210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.862210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.862210 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.002 local terms energy: -88.320840 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -21.188 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -206.754567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.754567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.754567 (E_RNA) where: Base-Base interactions energy: -120.363 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.057 local terms energy: -86.334640 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -200.185256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.185256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.185256 (E_RNA) where: Base-Base interactions energy: -127.910 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.767 local terms energy: -71.507583 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -15.059 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -195.806868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.806868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.806868 (E_RNA) where: Base-Base interactions energy: -126.269 where: short stacking energy: -63.729 Base-Backbone interact. energy: 1.232 local terms energy: -70.769857 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -13.805 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -99.527458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.527458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527458 (E_RNA) where: Base-Base interactions energy: -30.572 where: short stacking energy: -30.572 Base-Backbone interact. energy: 1.057 local terms energy: -70.012225 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -129.609890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.609890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.609890 (E_RNA) where: Base-Base interactions energy: -75.534 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.112 local terms energy: -53.963721 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.135430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.135430 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -34.153 Base-Backbone interact. energy: -0.183 local terms energy: -57.992970 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -12.823 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -92.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.085700 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.644 local terms energy: -58.373023 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -261.296179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.296179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.296179 (E_RNA) where: Base-Base interactions energy: -168.033 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.015 local terms energy: -93.248555 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -25.469 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -267.604997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.604997 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.002 local terms energy: -88.764903 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -216.704286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.704286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704286 (E_RNA) where: Base-Base interactions energy: -130.327 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.078 local terms energy: -86.299551 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -19.384 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: 260 Temperature: 1.050000 Total energy: -220.383009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.383009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.383009 (E_RNA) where: Base-Base interactions energy: -136.063 where: short stacking energy: -71.373 Base-Backbone interact. energy: -1.106 local terms energy: -83.214156 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -18.995 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -196.207522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.207522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.207522 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.128 local terms energy: -78.745473 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.874 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -201.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.466641 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.291 local terms energy: -75.462799 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -138.087960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.087960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.087960 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.265 local terms energy: -66.488439 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -6.425 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -111.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.811833 (E_RNA) where: Base-Base interactions energy: -59.592 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.110 local terms energy: -52.109637 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -121.903928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.903928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.903928 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -21.693 Base-Backbone interact. energy: 0.783 local terms energy: -62.732290 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -85.246738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246738 (E_RNA) where: Base-Base interactions energy: -32.055 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.254 local terms energy: -52.937449 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -258.166210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.166210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.166210 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.004 local terms energy: -85.295231 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -22.265 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -260.739466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.739466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.739466 (E_RNA) where: Base-Base interactions energy: -175.952 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.019 local terms energy: -84.768634 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.437 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -215.731910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.731910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.731910 (E_RNA) where: Base-Base interactions energy: -133.662 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.425 local terms energy: -81.645410 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -22.079 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -206.553314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.553314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.553314 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.005 local terms energy: -81.161195 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -15.600 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -217.763692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.763692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.763692 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.240 local terms energy: -77.440505 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -20.877 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -198.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.746996 (E_RNA) where: Base-Base interactions energy: -118.022 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.107 local terms energy: -80.618193 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -21.880 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -113.582822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.582822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.582822 (E_RNA) where: Base-Base interactions energy: -66.865 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.315 local terms energy: -46.403511 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -106.484924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.484924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484924 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -34.944 Base-Backbone interact. energy: 0.653 local terms energy: -61.570263 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -90.509492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.509492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.509492 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -33.579 Base-Backbone interact. energy: 0.100 local terms energy: -57.030859 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -86.617340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.617340 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -20.897 Base-Backbone interact. energy: 0.229 local terms energy: -48.649487 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: 3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -270.731417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.731417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.731417 (E_RNA) where: Base-Base interactions energy: -174.189 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.015 local terms energy: -96.527513 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -266.327070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.327070 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.002 local terms energy: -91.499326 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -220.254384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254384 (E_RNA) where: Base-Base interactions energy: -140.732 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.056 local terms energy: -79.465616 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -217.623670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.623670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623670 (E_RNA) where: Base-Base interactions energy: -138.144 where: short stacking energy: -69.714 Base-Backbone interact. energy: 0.033 local terms energy: -79.512406 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -216.825958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.825958 (E_RNA) where: Base-Base interactions energy: -127.466 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.085 local terms energy: -89.274707 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -20.200 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -217.651773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.651773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.651773 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.006 local terms energy: -83.474073 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.623 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -146.277349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.277349 (E_RNA) where: Base-Base interactions energy: -79.091 where: short stacking energy: -35.107 Base-Backbone interact. energy: -1.961 local terms energy: -65.225406 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -101.846060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846060 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.049 local terms energy: -64.738686 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -104.370583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.370583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.370583 (E_RNA) where: Base-Base interactions energy: -54.245 where: short stacking energy: -30.639 Base-Backbone interact. energy: 0.870 local terms energy: -50.995747 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -94.983061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.983061 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -31.526 Base-Backbone interact. energy: 0.299 local terms energy: -61.657023 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -274.955775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955775 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.004 local terms energy: -99.681135 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -269.216940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.216940 (E_RNA) where: Base-Base interactions energy: -181.093 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.312 local terms energy: -87.812516 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -201.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.824322 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -64.046 Base-Backbone interact. energy: -0.014 local terms energy: -79.247877 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -230.769440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769440 (E_RNA) where: Base-Base interactions energy: -136.164 where: short stacking energy: -77.850 Base-Backbone interact. energy: 0.354 local terms energy: -94.959683 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -204.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.867268 (E_RNA) where: Base-Base interactions energy: -125.828 where: short stacking energy: -67.282 Base-Backbone interact. energy: 1.033 local terms energy: -80.072278 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -21.682 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -167.650239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.650239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.650239 (E_RNA) where: Base-Base interactions energy: -102.574 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.680 local terms energy: -64.396438 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -12.341 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -124.136352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.136352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.136352 (E_RNA) where: Base-Base interactions energy: -61.744 where: short stacking energy: -29.629 Base-Backbone interact. energy: -1.400 local terms energy: -60.992437 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -91.840552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.840552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.840552 (E_RNA) where: Base-Base interactions energy: -34.886 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.025 local terms energy: -56.928898 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -91.468876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468876 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -28.136 Base-Backbone interact. energy: 0.505 local terms energy: -56.910773 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -110.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.299639 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -46.742 Base-Backbone interact. energy: 0.041 local terms energy: -62.415230 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -271.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.340248 (E_RNA) where: Base-Base interactions energy: -177.012 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.003 local terms energy: -94.325378 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -267.279398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.279398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.279398 (E_RNA) where: Base-Base interactions energy: -178.653 where: short stacking energy: -80.377 Base-Backbone interact. energy: 2.544 local terms energy: -91.171046 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -221.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.267160 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -78.973 Base-Backbone interact. energy: -1.039 local terms energy: -82.183374 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.446 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -207.677107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.677107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.677107 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.124 local terms energy: -78.053971 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -189.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.129894 (E_RNA) where: Base-Base interactions energy: -116.862 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.067 local terms energy: -72.200919 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -152.458364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.458364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.458364 (E_RNA) where: Base-Base interactions energy: -80.924 where: short stacking energy: -42.545 Base-Backbone interact. energy: 1.086 local terms energy: -72.620451 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -98.505747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505747 (E_RNA) where: Base-Base interactions energy: -33.286 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.096 local terms energy: -65.123637 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -89.729529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.729529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.729529 (E_RNA) where: Base-Base interactions energy: -32.504 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.726 local terms energy: -56.499153 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -0.096 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -94.538532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.538532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.538532 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.332 local terms energy: -59.103643 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -82.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358657 (E_RNA) where: Base-Base interactions energy: -27.692 where: short stacking energy: -24.016 Base-Backbone interact. energy: 0.173 local terms energy: -54.839205 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -274.794069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.794069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.794069 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.007 local terms energy: -92.426768 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -27.549 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -263.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.422494 (E_RNA) where: Base-Base interactions energy: -166.526 where: short stacking energy: -81.993 Base-Backbone interact. energy: -0.020 local terms energy: -96.876481 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -213.683415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.683415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683415 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.176 local terms energy: -85.313768 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -198.665936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.665936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.665936 (E_RNA) where: Base-Base interactions energy: -113.799 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.622 local terms energy: -84.244906 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -207.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654752 (E_RNA) where: Base-Base interactions energy: -126.559 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.099 local terms energy: -80.996436 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -108.077656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.077656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077656 (E_RNA) where: Base-Base interactions energy: -42.428 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.197 local terms energy: -65.452741 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -104.952199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.952199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.952199 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -31.247 Base-Backbone interact. energy: -1.274 local terms energy: -60.071918 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -105.787287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.787287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.787287 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.496 local terms energy: -59.022901 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.109 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -96.762481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.762481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.762481 (E_RNA) where: Base-Base interactions energy: -31.241 where: short stacking energy: -21.687 Base-Backbone interact. energy: -0.305 local terms energy: -65.216741 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -89.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.927904 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -23.561 Base-Backbone interact. energy: 0.492 local terms energy: -47.064351 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -267.539186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539186 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -81.325 Base-Backbone interact. energy: 0.598 local terms energy: -90.638231 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.734 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -262.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.754037 (E_RNA) where: Base-Base interactions energy: -176.313 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.794 local terms energy: -85.646797 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -205.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.548106 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -64.878 Base-Backbone interact. energy: -0.141 local terms energy: -79.201800 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -201.686037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.686037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.686037 (E_RNA) where: Base-Base interactions energy: -122.850 where: short stacking energy: -54.033 Base-Backbone interact. energy: -0.386 local terms energy: -78.450775 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -122.452802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.452802 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.120 local terms energy: -66.547230 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -10.304 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -164.215077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.215077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.215077 (E_RNA) where: Base-Base interactions energy: -103.581 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.671 local terms energy: -59.962968 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -12.149 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -107.090994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.090994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090994 (E_RNA) where: Base-Base interactions energy: -36.991 where: short stacking energy: -36.991 Base-Backbone interact. energy: -0.247 local terms energy: -69.852589 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -6.515 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -85.949350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.949350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.949350 (E_RNA) where: Base-Base interactions energy: -36.892 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.050 local terms energy: -49.008204 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -91.388402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.388402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.388402 (E_RNA) where: Base-Base interactions energy: -37.962 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.130 local terms energy: -53.296925 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -97.358706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.358706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.358706 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -29.033 Base-Backbone interact. energy: -1.286 local terms energy: -59.776608 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -266.608090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.608090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.608090 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.045 local terms energy: -85.069463 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -216.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.697441 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.155 local terms energy: -87.754932 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -260.392244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.392244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392244 (E_RNA) where: Base-Base interactions energy: -167.754 where: short stacking energy: -78.594 Base-Backbone interact. energy: 1.585 local terms energy: -94.223587 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -205.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.040228 (E_RNA) where: Base-Base interactions energy: -112.999 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.024 local terms energy: -92.017178 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -24.421 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -132.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.170200 (E_RNA) where: Base-Base interactions energy: -68.307 where: short stacking energy: -44.161 Base-Backbone interact. energy: -0.035 local terms energy: -63.828014 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -128.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.502183 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.006 local terms energy: -75.784222 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -9.485 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -106.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.457176 (E_RNA) where: Base-Base interactions energy: -48.213 where: short stacking energy: -33.781 Base-Backbone interact. energy: 0.243 local terms energy: -58.486482 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -100.841524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.841524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.841524 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -31.122 Base-Backbone interact. energy: -1.273 local terms energy: -57.309509 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -3.661 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -97.547859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.547859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547859 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -38.771 Base-Backbone interact. energy: 0.434 local terms energy: -55.008053 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -91.600662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.600662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.600662 (E_RNA) where: Base-Base interactions energy: -31.554 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.222 local terms energy: -59.825579 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -267.778798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.778798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.778798 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.006 local terms energy: -97.317249 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -218.512281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.512281 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.839 local terms energy: -84.775976 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -262.876167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.876167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.876167 (E_RNA) where: Base-Base interactions energy: -174.702 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.037 local terms energy: -88.137767 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -197.975692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.975692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.975692 (E_RNA) where: Base-Base interactions energy: -112.798 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.152 local terms energy: -85.026033 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -21.154 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -129.709977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.709977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.709977 (E_RNA) where: Base-Base interactions energy: -54.374 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.266 local terms energy: -75.069506 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -112.561274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.561274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.561274 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.183 local terms energy: -62.789742 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -103.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694208 (E_RNA) where: Base-Base interactions energy: -40.407 where: short stacking energy: -28.569 Base-Backbone interact. energy: 3.689 local terms energy: -66.976758 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -96.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.145970 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.217 local terms energy: -53.328206 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: 0.297 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -4.890 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -96.973464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.973464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.973464 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -31.037 Base-Backbone interact. energy: -0.086 local terms energy: -59.906819 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -6.229 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -93.600577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.600577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.600577 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.437 local terms energy: -45.550344 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: 2.382 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -282.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.354191 (E_RNA) where: Base-Base interactions energy: -185.752 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.007 local terms energy: -96.595340 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -25.024 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -261.010816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.010816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.010816 (E_RNA) where: Base-Base interactions energy: -175.785 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.110 local terms energy: -85.115651 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -201.640831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.640831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.640831 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.367 local terms energy: -80.421769 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -16.630 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -202.960543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.960543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.960543 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.012 local terms energy: -77.083665 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -120.422928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.422928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.422928 (E_RNA) where: Base-Base interactions energy: -52.823 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.024 local terms energy: -67.576391 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -214.463764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.463764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.463764 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -71.789 Base-Backbone interact. energy: 0.269 local terms energy: -76.487976 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.610 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -93.270670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.270670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.270670 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -30.120 Base-Backbone interact. energy: -0.266 local terms energy: -62.884361 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -88.818132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.818132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.818132 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -21.608 Base-Backbone interact. energy: 0.828 local terms energy: -61.455677 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -87.369041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369041 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.252 local terms energy: -55.683066 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -0.969 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -90.156575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.156575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.156575 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -21.936 Base-Backbone interact. energy: -0.433 local terms energy: -55.657958 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -276.679601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.679601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.679601 (E_RNA) where: Base-Base interactions energy: -176.264 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.003 local terms energy: -100.412112 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -262.700402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.700402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.700402 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.115 local terms energy: -88.514111 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -22.621 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -198.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419985 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -62.970 Base-Backbone interact. energy: 0.547 local terms energy: -69.550217 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -193.089995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.089995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089995 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.021 local terms energy: -77.282566 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -207.790256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.790256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.790256 (E_RNA) where: Base-Base interactions energy: -135.764 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.397 local terms energy: -71.629371 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -19.056 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: 270 Temperature: 1.150000 Total energy: -129.637175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.637175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.637175 (E_RNA) where: Base-Base interactions energy: -70.923 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.071 local terms energy: -58.643363 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -105.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069655 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.175 local terms energy: -66.004391 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.040 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -126.458297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.458297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.458297 (E_RNA) where: Base-Base interactions energy: -55.571 where: short stacking energy: -38.350 Base-Backbone interact. energy: 0.084 local terms energy: -70.970751 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -101.817434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817434 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -27.670 Base-Backbone interact. energy: 1.050 local terms energy: -58.244102 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -7.889 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -83.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.383805 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -15.550 Base-Backbone interact. energy: -0.189 local terms energy: -43.455908 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -280.183053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.183053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.183053 (E_RNA) where: Base-Base interactions energy: -186.339 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.107 local terms energy: -93.736675 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.235 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -270.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.344428 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.001 local terms energy: -90.831098 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -203.063651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.063651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.063651 (E_RNA) where: Base-Base interactions energy: -123.083 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.495 local terms energy: -79.485139 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -9.248 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -200.194178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.194178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.194178 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.016 local terms energy: -87.109114 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -215.150973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.150973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.150973 (E_RNA) where: Base-Base interactions energy: -132.613 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.175 local terms energy: -82.362807 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -20.344 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: 271 Temperature: 1.150000 Total energy: -142.445244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.445244 (E_RNA) where: Base-Base interactions energy: -69.375 where: short stacking energy: -40.288 Base-Backbone interact. energy: 1.324 local terms energy: -74.394353 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -103.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.535213 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -39.453 Base-Backbone interact. energy: -0.188 local terms energy: -55.678466 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -6.281 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -94.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.270162 (E_RNA) where: Base-Base interactions energy: -31.527 where: short stacking energy: -25.338 Base-Backbone interact. energy: -0.149 local terms energy: -62.594208 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -9.253 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -98.184405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.184405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.184405 (E_RNA) where: Base-Base interactions energy: -38.654 where: short stacking energy: -20.051 Base-Backbone interact. energy: 1.539 local terms energy: -61.068933 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -84.838370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.838370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.838370 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.176 local terms energy: -48.970599 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -0.673 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -272.152101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.152101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.152101 (E_RNA) where: Base-Base interactions energy: -177.571 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.293 local terms energy: -94.288299 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -26.384 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -263.517565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517565 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.010 local terms energy: -92.360952 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -8.908 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -223.092410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092410 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.558 local terms energy: -78.801247 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -190.680387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.680387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.680387 (E_RNA) where: Base-Base interactions energy: -117.055 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.335 local terms energy: -73.289654 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -190.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.454521 (E_RNA) where: Base-Base interactions energy: -115.892 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.162 local terms energy: -74.400215 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -130.346926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.346926 (E_RNA) where: Base-Base interactions energy: -61.789 where: short stacking energy: -33.017 Base-Backbone interact. energy: -0.087 local terms energy: -68.470385 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -165.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.663946 (E_RNA) where: Base-Base interactions energy: -97.266 where: short stacking energy: -47.643 Base-Backbone interact. energy: 1.288 local terms energy: -69.686642 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -9.867 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -111.728538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.728538 (E_RNA) where: Base-Base interactions energy: -57.645 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.643 local terms energy: -53.440199 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -87.522660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.522660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.522660 (E_RNA) where: Base-Base interactions energy: -27.809 where: short stacking energy: -21.845 Base-Backbone interact. energy: -0.370 local terms energy: -59.342791 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -89.686235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.686235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.686235 (E_RNA) where: Base-Base interactions energy: -25.316 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.358 local terms energy: -64.012201 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -271.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.824491 (E_RNA) where: Base-Base interactions energy: -175.995 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.003 local terms energy: -95.826735 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -263.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.022841 (E_RNA) where: Base-Base interactions energy: -167.035 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.006 local terms energy: -95.981908 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -207.951283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.951283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.951283 (E_RNA) where: Base-Base interactions energy: -126.584 where: short stacking energy: -61.176 Base-Backbone interact. energy: -0.126 local terms energy: -81.241506 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -17.869 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -203.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.975428 (E_RNA) where: Base-Base interactions energy: -122.505 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.203 local terms energy: -81.268071 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -219.214940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.214940 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.182 local terms energy: -74.035236 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -184.596363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.596363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.596363 (E_RNA) where: Base-Base interactions energy: -106.986 where: short stacking energy: -47.898 Base-Backbone interact. energy: -0.088 local terms energy: -77.522990 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -129.113774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.113774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.113774 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -35.085 Base-Backbone interact. energy: -0.297 local terms energy: -58.161740 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -7.843 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -127.881797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.881797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.881797 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.901 local terms energy: -57.817089 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: 0.736 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -103.927092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927092 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.284 local terms energy: -61.234391 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -9.839 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -89.172582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.172582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.172582 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -34.670 Base-Backbone interact. energy: 1.671 local terms energy: -56.173203 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -277.933873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.933873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.933873 (E_RNA) where: Base-Base interactions energy: -187.294 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.005 local terms energy: -90.634526 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -26.138 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -271.662243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.662243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.662243 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.012 local terms energy: -93.365142 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -27.496 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -207.690299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.690299 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.091 local terms energy: -77.399799 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -198.335164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.335164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.335164 (E_RNA) where: Base-Base interactions energy: -108.120 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.006 local terms energy: -90.208550 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -220.319935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.319935 (E_RNA) where: Base-Base interactions energy: -155.805 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.006 local terms energy: -64.509586 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -201.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.246493 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.004 local terms energy: -71.658924 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.703 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -134.851103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.851103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.851103 (E_RNA) where: Base-Base interactions energy: -74.291 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.181 local terms energy: -60.379504 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -6.929 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -95.603255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603255 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.112 local terms energy: -57.455423 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -94.854309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.854309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.854309 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -20.262 Base-Backbone interact. energy: -0.184 local terms energy: -62.029023 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -87.756961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.756961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.756961 (E_RNA) where: Base-Base interactions energy: -30.956 where: short stacking energy: -30.906 Base-Backbone interact. energy: 0.620 local terms energy: -57.421198 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -275.113275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.113275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.113275 (E_RNA) where: Base-Base interactions energy: -183.211 where: short stacking energy: -83.091 Base-Backbone interact. energy: 0.669 local terms energy: -92.570681 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.185 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -269.123192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.123192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.123192 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.003 local terms energy: -92.073864 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -25.883 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -230.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.152752 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.022 local terms energy: -82.686503 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -225.219060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219060 (E_RNA) where: Base-Base interactions energy: -151.851 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.131 local terms energy: -73.236991 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -182.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.781871 (E_RNA) where: Base-Base interactions energy: -104.632 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.081 local terms energy: -78.068651 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -201.538440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.538440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.538440 (E_RNA) where: Base-Base interactions energy: -121.400 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.084 local terms energy: -80.054452 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -18.148 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -105.323879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323879 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -27.310 Base-Backbone interact. energy: -0.717 local terms energy: -71.398031 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -8.652 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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -96.792045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792045 (E_RNA) where: Base-Base interactions energy: -31.026 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.233 local terms energy: -65.533424 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -112.632182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.632182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.632182 (E_RNA) where: Base-Base interactions energy: -55.114 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.223 local terms energy: -57.295340 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -92.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535168 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.390 local terms energy: -63.011612 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -264.732066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.732066 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.025 local terms energy: -89.867691 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -267.899107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.899107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.899107 (E_RNA) where: Base-Base interactions energy: -178.665 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.006 local terms energy: -89.228792 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -226.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.641277 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.006 local terms energy: -77.067323 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -22.566 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -209.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.820331 (E_RNA) where: Base-Base interactions energy: -134.906 where: short stacking energy: -66.733 Base-Backbone interact. energy: 0.156 local terms energy: -75.069998 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.127 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: 276 Temperature: 1.100000 Total energy: -200.547724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547724 (E_RNA) where: Base-Base interactions energy: -114.939 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.011 local terms energy: -85.597893 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -157.541998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.541998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.541998 (E_RNA) where: Base-Base interactions energy: -88.326 where: short stacking energy: -45.225 Base-Backbone interact. energy: 0.629 local terms energy: -69.844814 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -107.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.007386 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.671 local terms energy: -65.394689 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -10.633 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -101.063068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.063068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.063068 (E_RNA) where: Base-Base interactions energy: -52.058 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.076 local terms energy: -48.929300 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: 0.177 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -91.510870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.510870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.510870 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -39.781 Base-Backbone interact. energy: 0.059 local terms energy: -51.788972 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -86.392008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.392008 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.286 local terms energy: -53.761021 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -265.887121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.887121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.887121 (E_RNA) where: Base-Base interactions energy: -172.792 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.006 local terms energy: -93.089696 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -265.924113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.924113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.924113 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.005 local terms energy: -90.719749 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.205 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -227.260444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.260444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.260444 (E_RNA) where: Base-Base interactions energy: -139.787 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.051 local terms energy: -87.421658 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -247.847245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.847245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.847245 (E_RNA) where: Base-Base interactions energy: -164.819 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.073 local terms energy: -82.955949 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -204.995642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.995642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.995642 (E_RNA) where: Base-Base interactions energy: -130.132 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.109 local terms energy: -74.753885 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -105.443882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.443882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.443882 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -17.280 Base-Backbone interact. energy: -0.306 local terms energy: -61.897228 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -166.374309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.374309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.374309 (E_RNA) where: Base-Base interactions energy: -106.298 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.021 local terms energy: -60.055168 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -12.295 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -104.723951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.723951 (E_RNA) where: Base-Base interactions energy: -36.704 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.101 local terms energy: -67.918953 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -94.067690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.067690 (E_RNA) where: Base-Base interactions energy: -27.957 where: short stacking energy: -27.269 Base-Backbone interact. energy: -1.323 local terms energy: -64.788083 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -90.686928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.686928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.686928 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -32.171 Base-Backbone interact. energy: 0.018 local terms energy: -54.188259 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -269.864443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864443 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.004 local terms energy: -88.530065 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -25.221 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -264.333142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.333142 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.158 local terms energy: -94.774170 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -259.128637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.128637 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.002 local terms energy: -93.010790 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -238.272782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.272782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.272782 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.004 local terms energy: -84.901096 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -27.786 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: 278 Temperature: 1.100000 Total energy: -188.633449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.633449 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -64.818 Base-Backbone interact. energy: -0.033 local terms energy: -76.916163 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -111.807947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.807947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.807947 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.276 local terms energy: -64.903536 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -145.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.613831 (E_RNA) where: Base-Base interactions energy: -81.216 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.230 local terms energy: -64.167282 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -93.533303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.533303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.533303 (E_RNA) where: Base-Base interactions energy: -37.673 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.306 local terms energy: -55.554705 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -102.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.590572 (E_RNA) where: Base-Base interactions energy: -51.440 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.174 local terms energy: -50.976353 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -4.192 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -91.468483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468483 (E_RNA) where: Base-Base interactions energy: -31.337 where: short stacking energy: -29.775 Base-Backbone interact. energy: -0.378 local terms energy: -59.753299 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -272.432972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.432972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.432972 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.001 local terms energy: -92.523564 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -258.193353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.193353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.193353 (E_RNA) where: Base-Base interactions energy: -169.297 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.600 local terms energy: -88.296112 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -23.355 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -255.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.929514 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.016 local terms energy: -88.539751 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -24.788 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -226.013330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.013330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013330 (E_RNA) where: Base-Base interactions energy: -143.189 where: short stacking energy: -72.877 Base-Backbone interact. energy: -0.002 local terms energy: -82.823000 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -185.846348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.846348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.846348 (E_RNA) where: Base-Base interactions energy: -108.415 where: short stacking energy: -48.969 Base-Backbone interact. energy: 0.297 local terms energy: -77.729093 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -110.907278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.907278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.907278 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.116 local terms energy: -78.159148 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -5.139 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -152.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.519147 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -50.632 Base-Backbone interact. energy: 1.603 local terms energy: -74.390891 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -12.670 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -109.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016434 (E_RNA) where: Base-Base interactions energy: -47.486 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.038 local terms energy: -61.492185 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -100.154855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.154855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.154855 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.243 local terms energy: -57.659233 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -3.944 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -94.444654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444654 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -17.877 Base-Backbone interact. energy: -0.887 local terms energy: -46.386250 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -272.155512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.155512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.155512 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.001 local terms energy: -97.848553 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -258.045896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.045896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.045896 (E_RNA) where: Base-Base interactions energy: -162.289 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.006 local terms energy: -95.751018 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -234.460005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.460005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.460005 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -82.412 Base-Backbone interact. energy: 1.085 local terms energy: -86.968782 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -258.421155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.421155 (E_RNA) where: Base-Base interactions energy: -169.035 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.029 local terms energy: -89.356837 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -197.134225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134225 (E_RNA) where: Base-Base interactions energy: -123.688 where: short stacking energy: -70.570 Base-Backbone interact. energy: 2.491 local terms energy: -75.936676 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -16.506 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -108.639454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.639454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639454 (E_RNA) where: Base-Base interactions energy: -47.937 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.649 local terms energy: -60.053179 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -113.100678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.100678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.100678 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.036 local terms energy: -72.847597 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.399 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -119.955341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.955341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.955341 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.479 local terms energy: -55.923285 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -97.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.210564 (E_RNA) where: Base-Base interactions energy: -35.533 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.248 local terms energy: -61.429992 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -93.251425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.251425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.251425 (E_RNA) where: Base-Base interactions energy: -25.988 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.184 local terms energy: -67.079140 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -264.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.814699 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.003 local terms energy: -99.198410 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -28.094 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -259.896378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.896378 (E_RNA) where: Base-Base interactions energy: -174.239 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.218 local terms energy: -85.439967 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -237.111852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.111852 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.067 local terms energy: -85.197348 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -254.893332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.893332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.893332 (E_RNA) where: Base-Base interactions energy: -179.700 where: short stacking energy: -89.356 Base-Backbone interact. energy: 3.016 local terms energy: -78.209118 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -220.097393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.097393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.097393 (E_RNA) where: Base-Base interactions energy: -141.808 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.008 local terms energy: -78.281373 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -22.636 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -119.483937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483937 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.076 local terms energy: -64.486782 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -127.227932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.227932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.227932 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.252 local terms energy: -58.482286 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -132.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.249173 (E_RNA) where: Base-Base interactions energy: -66.939 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.499 local terms energy: -64.811279 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -9.651 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -94.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.909092 (E_RNA) where: Base-Base interactions energy: -44.507 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.178 local terms energy: -50.223873 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -83.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.534694 (E_RNA) where: Base-Base interactions energy: -26.549 where: short stacking energy: -20.219 Base-Backbone interact. energy: -0.715 local terms energy: -56.270483 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -13.691 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -256.490146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.490146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.490146 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.094 local terms energy: -86.991142 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -265.399805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.399805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.399805 (E_RNA) where: Base-Base interactions energy: -172.041 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.004 local terms energy: -93.354773 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -24.916 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -260.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.368387 (E_RNA) where: Base-Base interactions energy: -173.975 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.161 local terms energy: -86.232276 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -228.435115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.435115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.435115 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.031 local terms energy: -86.235010 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -114.354095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.354095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.354095 (E_RNA) where: Base-Base interactions energy: -45.888 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.099 local terms energy: -68.367444 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -184.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.285795 (E_RNA) where: Base-Base interactions energy: -116.351 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.532 local terms energy: -67.402765 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.695 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -104.538937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.538937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.538937 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -34.395 Base-Backbone interact. energy: -0.107 local terms energy: -62.584407 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -10.149 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -105.501799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.501799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501799 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -22.551 Base-Backbone interact. energy: -0.561 local terms energy: -56.396501 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.114 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -99.528978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.528978 (E_RNA) where: Base-Base interactions energy: -37.072 where: short stacking energy: -30.226 Base-Backbone interact. energy: 0.075 local terms energy: -62.531139 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -83.441705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.441705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.441705 (E_RNA) where: Base-Base interactions energy: -25.381 where: short stacking energy: -25.381 Base-Backbone interact. energy: 0.030 local terms energy: -58.091035 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -11.991 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -260.660309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660309 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.039 local terms energy: -93.201021 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -271.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001871 (E_RNA) where: Base-Base interactions energy: -179.310 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.003 local terms energy: -91.689035 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -263.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696766 (E_RNA) where: Base-Base interactions energy: -169.776 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.005 local terms energy: -93.916155 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.309 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -233.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.349447 (E_RNA) where: Base-Base interactions energy: -148.700 where: short stacking energy: -84.031 Base-Backbone interact. energy: 0.108 local terms energy: -84.757573 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -23.384 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -139.970891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.970891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.970891 (E_RNA) where: Base-Base interactions energy: -61.401 where: short stacking energy: -42.371 Base-Backbone interact. energy: -3.029 local terms energy: -75.540957 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -194.933665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.933665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.933665 (E_RNA) where: Base-Base interactions energy: -118.053 where: short stacking energy: -60.889 Base-Backbone interact. energy: -0.000 local terms energy: -76.879695 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -14.921 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -106.307864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.307864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.307864 (E_RNA) where: Base-Base interactions energy: -46.067 where: short stacking energy: -31.729 Base-Backbone interact. energy: 0.058 local terms energy: -60.298724 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -89.507830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.507830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.507830 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.747 local terms energy: -50.119133 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -0.268 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -96.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109414 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -21.043 Base-Backbone interact. energy: -0.461 local terms energy: -52.448285 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -92.411947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.411947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.411947 (E_RNA) where: Base-Base interactions energy: -38.295 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.125 local terms energy: -53.991901 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -277.688812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688812 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -82.335 Base-Backbone interact. energy: 0.182 local terms energy: -92.143811 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -267.027966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.027966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.027966 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.010 local terms energy: -84.180720 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -221.207687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.207687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.207687 (E_RNA) where: Base-Base interactions energy: -137.509 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.702 local terms energy: -82.997510 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -248.680926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.680926 (E_RNA) where: Base-Base interactions energy: -159.120 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.527 local terms energy: -89.033687 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -23.379 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -192.409069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.409069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.409069 (E_RNA) where: Base-Base interactions energy: -116.116 where: short stacking energy: -59.154 Base-Backbone interact. energy: -1.102 local terms energy: -75.191169 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.555 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: 284 Temperature: 1.150000 Total energy: -117.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.668634 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -54.472 Base-Backbone interact. energy: -0.142 local terms energy: -63.055275 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -98.733840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.733840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.733840 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.258 local terms energy: -58.675550 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -95.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312224 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -33.663 Base-Backbone interact. energy: 0.730 local terms energy: -60.758088 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -10.939 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -124.746791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.746791 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -40.162 Base-Backbone interact. energy: 0.514 local terms energy: -46.900106 where: bonds (distance) C4'-P energy: -6.974 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -91.000996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.000996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.000996 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.023 local terms energy: -61.464204 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -269.217925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.217925 (E_RNA) where: Base-Base interactions energy: -175.028 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.007 local terms energy: -94.183024 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -265.075089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.075089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075089 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.037 local terms energy: -89.235596 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -222.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.285924 (E_RNA) where: Base-Base interactions energy: -131.665 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.090 local terms energy: -90.530462 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -257.821232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.821232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821232 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.261 local terms energy: -85.207442 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -22.712 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: 285 Temperature: 1.100000 Total energy: -198.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.390992 (E_RNA) where: Base-Base interactions energy: -124.715 where: short stacking energy: -61.407 Base-Backbone interact. energy: -0.162 local terms energy: -73.514596 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -131.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.440754 (E_RNA) where: Base-Base interactions energy: -60.457 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.001 local terms energy: -70.982811 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.506 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -118.223072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.223072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.223072 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -40.773 Base-Backbone interact. energy: -1.600 local terms energy: -64.330227 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -8.096 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -153.975623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.975623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.975623 (E_RNA) where: Base-Base interactions energy: -79.700 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.763 local terms energy: -73.512520 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -94.278909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.278909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.278909 (E_RNA) where: Base-Base interactions energy: -31.983 where: short stacking energy: -31.983 Base-Backbone interact. energy: -0.056 local terms energy: -62.240105 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -6.296 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: 285 Temperature: 1.350000 Total energy: -88.379153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.379153 (E_RNA) where: Base-Base interactions energy: -31.737 where: short stacking energy: -21.458 Base-Backbone interact. energy: -0.131 local terms energy: -56.511355 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -268.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.710953 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.009 local terms energy: -93.100233 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -259.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.346047 (E_RNA) where: Base-Base interactions energy: -168.139 where: short stacking energy: -75.815 Base-Backbone interact. energy: 0.242 local terms energy: -91.449147 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -26.839 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -258.112028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112028 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.470 local terms energy: -87.819647 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -22.160 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: 286 Temperature: 1.050000 Total energy: -229.058464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.058464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.058464 (E_RNA) where: Base-Base interactions energy: -140.846 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.009 local terms energy: -88.203344 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -24.187 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -198.840637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840637 (E_RNA) where: Base-Base interactions energy: -117.001 where: short stacking energy: -57.856 Base-Backbone interact. energy: -0.213 local terms energy: -81.627028 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -108.600900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600900 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -38.789 Base-Backbone interact. energy: -1.046 local terms energy: -68.765935 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.635 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -141.541912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.541912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.541912 (E_RNA) where: Base-Base interactions energy: -80.520 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.136 local terms energy: -60.886777 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -105.798443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.798443 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.186 local terms energy: -55.586472 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -9.403 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -103.993897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.993897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.993897 (E_RNA) where: Base-Base interactions energy: -43.792 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.247 local terms energy: -59.955546 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -88.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.137929 (E_RNA) where: Base-Base interactions energy: -37.447 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.143 local terms energy: -50.547414 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -5.933 flat angles P-C4'-P energy: -11.217 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -273.626125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626125 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -81.258 Base-Backbone interact. energy: -0.081 local terms energy: -100.612473 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -262.296838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.296838 (E_RNA) where: Base-Base interactions energy: -173.057 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.402 local terms energy: -88.836940 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -266.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613337 (E_RNA) where: Base-Base interactions energy: -174.470 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.008 local terms energy: -92.134976 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -231.549167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.549167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.549167 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.047 local terms energy: -89.534841 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -201.307619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.307619 (E_RNA) where: Base-Base interactions energy: -118.440 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.030 local terms energy: -82.836999 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -16.699 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -154.869232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.869232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.869232 (E_RNA) where: Base-Base interactions energy: -87.192 where: short stacking energy: -46.798 Base-Backbone interact. energy: 0.045 local terms energy: -67.722493 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -98.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.171130 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.818 local terms energy: -60.376626 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -89.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.946869 (E_RNA) where: Base-Base interactions energy: -32.914 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.348 local terms energy: -56.685329 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -92.578596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578596 (E_RNA) where: Base-Base interactions energy: -33.189 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.147 local terms energy: -59.243413 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -80.515617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.515617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.515617 (E_RNA) where: Base-Base interactions energy: -29.502 where: short stacking energy: -18.254 Base-Backbone interact. energy: -0.882 local terms energy: -50.131646 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -273.638802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.638802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638802 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.123 local terms energy: -98.952984 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -25.921 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -265.715096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.715096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.715096 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -86.890 Base-Backbone interact. energy: -0.100 local terms energy: -88.183334 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -23.644 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -262.165861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.165861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.165861 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.088 local terms energy: -83.013717 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -231.243443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.243443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.243443 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.008 local terms energy: -91.038134 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -165.438894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.438894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438894 (E_RNA) where: Base-Base interactions energy: -104.227 where: short stacking energy: -40.485 Base-Backbone interact. energy: 0.112 local terms energy: -61.324327 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -3.182 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -189.296737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296737 (E_RNA) where: Base-Base interactions energy: -109.148 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.465 local terms energy: -79.683748 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -100.826546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826546 (E_RNA) where: Base-Base interactions energy: -41.028 where: short stacking energy: -41.028 Base-Backbone interact. energy: 0.572 local terms energy: -60.370787 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -92.276993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.276993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276993 (E_RNA) where: Base-Base interactions energy: -29.310 where: short stacking energy: -22.117 Base-Backbone interact. energy: -0.340 local terms energy: -62.627018 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -5.697 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -105.909210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.909210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.909210 (E_RNA) where: Base-Base interactions energy: -48.667 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.520 local terms energy: -56.722595 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -98.096272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.096272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096272 (E_RNA) where: Base-Base interactions energy: -33.100 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.110 local terms energy: -64.886369 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -10.819 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -273.881922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.881922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.881922 (E_RNA) where: Base-Base interactions energy: -185.694 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.007 local terms energy: -88.181610 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -25.419 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -262.490847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.490847 (E_RNA) where: Base-Base interactions energy: -166.783 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.035 local terms energy: -95.673150 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -20.907 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -260.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752391 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.213 local terms energy: -86.555827 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -26.785 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -224.521049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.521049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.521049 (E_RNA) where: Base-Base interactions energy: -135.006 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.002 local terms energy: -89.513192 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -175.904699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.904699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.904699 (E_RNA) where: Base-Base interactions energy: -97.527 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.050 local terms energy: -78.328080 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -181.659433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.659433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.659433 (E_RNA) where: Base-Base interactions energy: -111.394 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.088 local terms energy: -70.176855 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -16.929 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: 289 Temperature: 1.200000 Total energy: -112.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.141649 (E_RNA) where: Base-Base interactions energy: -52.135 where: short stacking energy: -38.907 Base-Backbone interact. energy: -0.050 local terms energy: -59.956682 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -4.139 tors. eta vs tors. theta energy: -6.473 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -109.514224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.514224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.514224 (E_RNA) where: Base-Base interactions energy: -53.981 where: short stacking energy: -33.979 Base-Backbone interact. energy: -0.010 local terms energy: -55.522806 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -92.093548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.093548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.093548 (E_RNA) where: Base-Base interactions energy: -32.903 where: short stacking energy: -32.903 Base-Backbone interact. energy: -0.078 local terms energy: -59.112618 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -97.181827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.181827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.181827 (E_RNA) where: Base-Base interactions energy: -59.998 where: short stacking energy: -20.594 Base-Backbone interact. energy: -0.269 local terms energy: -36.914724 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -272.379607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.379607 (E_RNA) where: Base-Base interactions energy: -183.441 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.001 local terms energy: -88.937969 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -26.540 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -270.231803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.231803 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.081 local terms energy: -93.966979 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -265.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315067 (E_RNA) where: Base-Base interactions energy: -169.379 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.004 local terms energy: -95.931472 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -229.999310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.999310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.999310 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.004 local terms energy: -81.913990 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -21.637 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -186.218065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.218065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.218065 (E_RNA) where: Base-Base interactions energy: -119.519 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.551 local terms energy: -66.148245 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -172.806164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.806164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.806164 (E_RNA) where: Base-Base interactions energy: -101.924 where: short stacking energy: -52.154 Base-Backbone interact. energy: 2.579 local terms energy: -73.461092 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -9.839 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -105.299459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.299459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.299459 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.089 local terms energy: -58.790031 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -91.287944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.287944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.287944 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -24.548 Base-Backbone interact. energy: -0.330 local terms energy: -58.173700 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -110.640570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.640570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.640570 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.118 local terms energy: -66.062878 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -84.430308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430308 (E_RNA) where: Base-Base interactions energy: -34.249 where: short stacking energy: -33.904 Base-Backbone interact. energy: 0.209 local terms energy: -50.390495 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -280.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.471619 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.004 local terms energy: -96.269894 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -27.216 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -265.334492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334492 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.004 local terms energy: -90.187020 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -256.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.802847 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.015 local terms energy: -90.393096 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.408 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: 291 Temperature: 1.050000 Total energy: -193.794641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.794641 (E_RNA) where: Base-Base interactions energy: -112.747 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.017 local terms energy: -81.030617 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -14.824 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: 291 Temperature: 1.100000 Total energy: -218.321590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321590 (E_RNA) where: Base-Base interactions energy: -129.609 where: short stacking energy: -63.576 Base-Backbone interact. energy: -0.123 local terms energy: -88.588994 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -17.932 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -150.062365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.062365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.062365 (E_RNA) where: Base-Base interactions energy: -78.141 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.051 local terms energy: -71.870124 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -119.038795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.038795 (E_RNA) where: Base-Base interactions energy: -46.926 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.153 local terms energy: -71.960248 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -106.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.717573 (E_RNA) where: Base-Base interactions energy: -59.024 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.585 local terms energy: -47.108697 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -107.914242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.914242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.914242 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -28.043 Base-Backbone interact. energy: 0.758 local terms energy: -67.514515 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -90.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.085067 (E_RNA) where: Base-Base interactions energy: -29.707 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.084 local terms energy: -60.294015 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -273.525252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525252 (E_RNA) where: Base-Base interactions energy: -180.530 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.045 local terms energy: -92.950729 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -266.229678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229678 (E_RNA) where: Base-Base interactions energy: -172.610 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.091 local terms energy: -93.527974 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -251.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276407 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.100 local terms energy: -83.087533 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -223.774222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774222 (E_RNA) where: Base-Base interactions energy: -148.269 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.355 local terms energy: -75.150102 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -202.381781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.381781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.381781 (E_RNA) where: Base-Base interactions energy: -120.291 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.008 local terms energy: -82.083126 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -133.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.792316 (E_RNA) where: Base-Base interactions energy: -77.713 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.343 local terms energy: -55.736634 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -100.550083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.550083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.550083 (E_RNA) where: Base-Base interactions energy: -35.239 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.127 local terms energy: -65.183977 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -103.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001847 (E_RNA) where: Base-Base interactions energy: -39.145 where: short stacking energy: -35.832 Base-Backbone interact. energy: 0.220 local terms energy: -64.077329 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -85.224546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.224546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.224546 (E_RNA) where: Base-Base interactions energy: -25.673 where: short stacking energy: -20.891 Base-Backbone interact. energy: -0.879 local terms energy: -58.672093 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -110.668097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.668097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.668097 (E_RNA) where: Base-Base interactions energy: -56.202 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.263 local terms energy: -54.202552 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -271.800588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.800588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.800588 (E_RNA) where: Base-Base interactions energy: -181.199 where: short stacking energy: -82.775 Base-Backbone interact. energy: -0.092 local terms energy: -90.509540 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -20.976 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -262.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.898828 (E_RNA) where: Base-Base interactions energy: -169.848 where: short stacking energy: -80.900 Base-Backbone interact. energy: -0.334 local terms energy: -92.716443 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -23.771 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -253.722955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.722955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.722955 (E_RNA) where: Base-Base interactions energy: -166.818 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.074 local terms energy: -86.831237 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -199.070129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.070129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.070129 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -64.628 Base-Backbone interact. energy: 0.549 local terms energy: -77.131396 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -210.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.022132 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.339 local terms energy: -75.473417 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -115.327086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.327086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.327086 (E_RNA) where: Base-Base interactions energy: -45.269 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.599 local terms energy: -69.459719 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -124.340791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.340791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.340791 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -50.207 Base-Backbone interact. energy: -1.077 local terms energy: -62.491162 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -97.057723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.057723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.057723 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -34.393 Base-Backbone interact. energy: -0.773 local terms energy: -53.889213 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -105.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256667 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.069 local terms energy: -57.014812 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -103.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.823608 (E_RNA) where: Base-Base interactions energy: -39.343 where: short stacking energy: -35.135 Base-Backbone interact. energy: -0.030 local terms energy: -64.450871 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -8.075 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -273.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.024970 (E_RNA) where: Base-Base interactions energy: -175.052 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.003 local terms energy: -97.969455 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -266.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.393249 (E_RNA) where: Base-Base interactions energy: -181.264 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.005 local terms energy: -85.123961 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -257.286800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.286800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.286800 (E_RNA) where: Base-Base interactions energy: -165.915 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.012 local terms energy: -91.359828 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -195.063982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.063982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063982 (E_RNA) where: Base-Base interactions energy: -116.396 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.111 local terms energy: -78.557426 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -192.964315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964315 (E_RNA) where: Base-Base interactions energy: -111.726 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.266 local terms energy: -80.972470 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.235 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -121.103710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.103710 (E_RNA) where: Base-Base interactions energy: -54.677 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.060 local terms energy: -66.366703 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -161.564131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.564131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.564131 (E_RNA) where: Base-Base interactions energy: -86.505 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.089 local terms energy: -74.969971 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -101.464536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.464536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.464536 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.613 local terms energy: -67.453602 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.801 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -84.613478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.613478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.613478 (E_RNA) where: Base-Base interactions energy: -23.566 where: short stacking energy: -23.566 Base-Backbone interact. energy: -0.070 local terms energy: -60.977728 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -96.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.917619 (E_RNA) where: Base-Base interactions energy: -34.699 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.917 local terms energy: -61.301196 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -263.398035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.398035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.398035 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.079 local terms energy: -91.293454 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -266.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.231355 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.016 local terms energy: -86.324258 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -258.326810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.326810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.326810 (E_RNA) where: Base-Base interactions energy: -166.227 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.011 local terms energy: -92.089047 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -215.815883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.815883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.815883 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.753 local terms energy: -78.491699 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -6.303 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -189.473164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.473164 (E_RNA) where: Base-Base interactions energy: -110.533 where: short stacking energy: -52.285 Base-Backbone interact. energy: 0.147 local terms energy: -79.087515 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -151.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.526929 (E_RNA) where: Base-Base interactions energy: -91.365 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.022 local terms energy: -60.139932 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -9.679 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -105.579971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.579971 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -28.129 Base-Backbone interact. energy: 0.076 local terms energy: -61.093193 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -105.672439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672439 (E_RNA) where: Base-Base interactions energy: -38.594 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.019 local terms energy: -67.058932 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -86.426964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426964 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -23.771 Base-Backbone interact. energy: -0.324 local terms energy: -55.584929 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -93.284953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284953 (E_RNA) where: Base-Base interactions energy: -56.816 where: short stacking energy: -19.367 Base-Backbone interact. energy: 1.118 local terms energy: -37.587025 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -5.834 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -274.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.247575 (E_RNA) where: Base-Base interactions energy: -180.807 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.096 local terms energy: -93.344002 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -270.252014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.252014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.252014 (E_RNA) where: Base-Base interactions energy: -182.165 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.016 local terms energy: -88.071620 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -254.943404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.943404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.943404 (E_RNA) where: Base-Base interactions energy: -165.350 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.050 local terms energy: -89.543124 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -215.879938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.879938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.879938 (E_RNA) where: Base-Base interactions energy: -134.282 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.218 local terms energy: -81.379665 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -205.001075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.001075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.001075 (E_RNA) where: Base-Base interactions energy: -128.935 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.574 local terms energy: -75.491889 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -21.299 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -181.742843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.742843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.742843 (E_RNA) where: Base-Base interactions energy: -112.868 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.256 local terms energy: -68.619505 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -2.617 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -95.511139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.511139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.511139 (E_RNA) where: Base-Base interactions energy: -35.013 where: short stacking energy: -26.281 Base-Backbone interact. energy: -0.072 local terms energy: -60.426699 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -95.480306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.480306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480306 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -31.944 Base-Backbone interact. energy: -0.025 local terms energy: -56.760460 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -97.211113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.211113 (E_RNA) where: Base-Base interactions energy: -37.542 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.531 local terms energy: -59.138465 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -80.526447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.526447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.526447 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -19.354 Base-Backbone interact. energy: 0.826 local terms energy: -56.084934 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -2.147 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -268.257669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.257669 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.002 local terms energy: -91.077325 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -22.193 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -264.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.068049 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.061 local terms energy: -92.277891 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -25.413 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -262.481518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.481518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.481518 (E_RNA) where: Base-Base interactions energy: -172.261 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.006 local terms energy: -90.214117 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -23.293 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: 297 Temperature: 1.050000 Total energy: -205.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640152 (E_RNA) where: Base-Base interactions energy: -125.130 where: short stacking energy: -67.318 Base-Backbone interact. energy: 0.451 local terms energy: -80.961203 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -19.773 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: 297 Temperature: 1.100000 Total energy: -206.888735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.888735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888735 (E_RNA) where: Base-Base interactions energy: -128.422 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.091 local terms energy: -78.375586 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -164.084531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.084531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.084531 (E_RNA) where: Base-Base interactions energy: -97.769 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.161 local terms energy: -66.154436 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -12.001 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -99.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.955449 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.162 local terms energy: -69.325408 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 0.182 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -101.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.083174 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.427 local terms energy: -55.943818 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -4.627 flat angles P-C4'-P energy: -12.890 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -98.138535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.138535 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -23.028 Base-Backbone interact. energy: -0.671 local terms energy: -48.435246 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -96.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.627818 (E_RNA) where: Base-Base interactions energy: -32.051 where: short stacking energy: -32.051 Base-Backbone interact. energy: -0.061 local terms energy: -64.515357 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -269.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.051999 (E_RNA) where: Base-Base interactions energy: -174.057 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.045 local terms energy: -94.950248 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -270.128831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.128831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.128831 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.027 local terms energy: -92.886122 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.630 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -263.312788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312788 (E_RNA) where: Base-Base interactions energy: -160.264 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.033 local terms energy: -103.015692 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -201.495543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.495543 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.167 local terms energy: -80.636891 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -192.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055451 (E_RNA) where: Base-Base interactions energy: -121.873 where: short stacking energy: -55.333 Base-Backbone interact. energy: 1.979 local terms energy: -72.161607 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -13.169 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -159.703190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.703190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.703190 (E_RNA) where: Base-Base interactions energy: -84.671 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.123 local terms energy: -74.908904 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -101.654406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.654406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.654406 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.388 local terms energy: -60.198164 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -117.163715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.163715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.163715 (E_RNA) where: Base-Base interactions energy: -45.586 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.110 local terms energy: -71.467312 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -9.788 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -88.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.878738 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -30.991 Base-Backbone interact. energy: 0.992 local terms energy: -50.980327 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -91.654348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.654348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.654348 (E_RNA) where: Base-Base interactions energy: -43.447 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.289 local terms energy: -47.918583 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -0.813 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -265.103032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.103032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.103032 (E_RNA) where: Base-Base interactions energy: -168.131 where: short stacking energy: -81.953 Base-Backbone interact. energy: -0.024 local terms energy: -96.948482 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -268.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.364731 (E_RNA) where: Base-Base interactions energy: -178.199 where: short stacking energy: -84.751 Base-Backbone interact. energy: 1.715 local terms energy: -91.881260 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -254.919895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.919895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.919895 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.591 local terms energy: -94.145495 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -23.608 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -201.925833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925833 (E_RNA) where: Base-Base interactions energy: -126.745 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.131 local terms energy: -75.049960 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -204.717291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.717291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.717291 (E_RNA) where: Base-Base interactions energy: -132.639 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.005 local terms energy: -72.073546 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: 0.436 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -152.014621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.014621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.014621 (E_RNA) where: Base-Base interactions energy: -83.307 where: short stacking energy: -50.110 Base-Backbone interact. energy: 0.155 local terms energy: -68.862215 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -112.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.000925 (E_RNA) where: Base-Base interactions energy: -42.721 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.049 local terms energy: -69.231039 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -7.694 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -93.787668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.787668 (E_RNA) where: Base-Base interactions energy: -38.717 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.320 local terms energy: -54.751315 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -90.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.329723 (E_RNA) where: Base-Base interactions energy: -35.999 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.191 local terms energy: -54.139442 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -86.241004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.241004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.241004 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -33.044 Base-Backbone interact. energy: 1.586 local terms energy: -54.783713 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -270.590693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.590693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.590693 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.011 local terms energy: -91.785806 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -258.545359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545359 (E_RNA) where: Base-Base interactions energy: -166.353 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.467 local terms energy: -91.725194 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -25.414 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -254.504148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.504148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.504148 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.005 local terms energy: -86.375765 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.589 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -210.921116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.921116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.921116 (E_RNA) where: Base-Base interactions energy: -120.064 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.003 local terms energy: -90.854283 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -200.555971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.555971 (E_RNA) where: Base-Base interactions energy: -120.249 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.127 local terms energy: -80.179561 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -18.961 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -135.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.483539 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.453 local terms energy: -55.975681 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -6.541 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -103.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283198 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -38.952 Base-Backbone interact. energy: 1.033 local terms energy: -65.355216 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -99.030156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.030156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.030156 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -39.063 Base-Backbone interact. energy: -0.251 local terms energy: -59.715980 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -111.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.081331 (E_RNA) where: Base-Base interactions energy: -59.463 where: short stacking energy: -41.303 Base-Backbone interact. energy: -1.911 local terms energy: -49.707013 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -88.396120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.396120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.396120 (E_RNA) where: Base-Base interactions energy: -27.251 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.086 local terms energy: -61.058362 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -269.586436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.586436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.586436 (E_RNA) where: Base-Base interactions energy: -176.578 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.070 local terms energy: -92.938941 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -24.155 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -262.757133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.757133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757133 (E_RNA) where: Base-Base interactions energy: -173.673 where: short stacking energy: -79.484 Base-Backbone interact. energy: -1.372 local terms energy: -87.712725 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -260.077739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.077739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077739 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.081 local terms energy: -90.944946 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.296 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: 301 Temperature: 1.050000 Total energy: -230.578681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.578681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.578681 (E_RNA) where: Base-Base interactions energy: -133.634 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.505 local terms energy: -96.439683 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -15.742 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -219.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.331029 (E_RNA) where: Base-Base interactions energy: -134.095 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.002 local terms energy: -85.234974 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -127.901237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901237 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -48.692 Base-Backbone interact. energy: 1.197 local terms energy: -67.813362 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -108.277865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.277865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277865 (E_RNA) where: Base-Base interactions energy: -52.824 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.298 local terms energy: -55.155500 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -89.865070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.865070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.865070 (E_RNA) where: Base-Base interactions energy: -26.981 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.196 local terms energy: -62.687537 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -6.853 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -89.465477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.465477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.465477 (E_RNA) where: Base-Base interactions energy: -27.070 where: short stacking energy: -25.047 Base-Backbone interact. energy: -0.178 local terms energy: -62.217309 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -101.784695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.784695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.784695 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.181 local terms energy: -58.938864 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -12.155 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -274.298694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.298694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.298694 (E_RNA) where: Base-Base interactions energy: -173.059 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.015 local terms energy: -101.224925 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -25.627 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -269.646473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.646473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.646473 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.085 local terms energy: -87.890178 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -265.376397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.376397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.376397 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -74.496 Base-Backbone interact. energy: -0.818 local terms energy: -90.438909 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -211.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034002 (E_RNA) where: Base-Base interactions energy: -133.257 where: short stacking energy: -66.258 Base-Backbone interact. energy: 0.774 local terms energy: -78.550804 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -209.043763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.043763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.043763 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.075 local terms energy: -79.569420 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -107.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001911 (E_RNA) where: Base-Base interactions energy: -46.173 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.020 local terms energy: -60.808946 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -108.671727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.671727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.671727 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -48.985 Base-Backbone interact. energy: 1.153 local terms energy: -60.839914 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.702 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -106.283769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.283769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.283769 (E_RNA) where: Base-Base interactions energy: -38.872 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.873 local terms energy: -66.539223 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -105.795076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.795076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.795076 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.159 local terms energy: -65.589476 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -108.715354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.715354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.715354 (E_RNA) where: Base-Base interactions energy: -64.055 where: short stacking energy: -41.686 Base-Backbone interact. energy: 1.907 local terms energy: -46.567064 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -269.223939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.223939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.223939 (E_RNA) where: Base-Base interactions energy: -173.385 where: short stacking energy: -78.596 Base-Backbone interact. energy: 0.409 local terms energy: -96.247700 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -22.942 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -266.529657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.529657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.529657 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.026 local terms energy: -91.125414 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -253.647331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.647331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.647331 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -73.072 Base-Backbone interact. energy: 1.644 local terms energy: -94.467512 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -226.148212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148212 (E_RNA) where: Base-Base interactions energy: -143.424 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.239 local terms energy: -82.484541 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -207.395711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.395711 (E_RNA) where: Base-Base interactions energy: -129.068 where: short stacking energy: -68.108 Base-Backbone interact. energy: -0.085 local terms energy: -78.242919 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -103.324561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.324561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324561 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.053 local terms energy: -68.725288 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -104.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.146405 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.931 local terms energy: -62.510068 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.455 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -89.860750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.860750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.860750 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.385 local terms energy: -56.024821 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -3.112 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -100.300906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.300906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.300906 (E_RNA) where: Base-Base interactions energy: -41.180 where: short stacking energy: -41.180 Base-Backbone interact. energy: 0.956 local terms energy: -60.076801 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -8.891 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -94.241984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.241984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.241984 (E_RNA) where: Base-Base interactions energy: -32.493 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.337 local terms energy: -61.412207 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -273.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.353262 (E_RNA) where: Base-Base interactions energy: -181.397 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.015 local terms energy: -91.940743 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -262.345282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.345282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.345282 (E_RNA) where: Base-Base interactions energy: -175.814 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.094 local terms energy: -86.436542 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -21.383 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -265.492927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.492927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.492927 (E_RNA) where: Base-Base interactions energy: -177.363 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.017 local terms energy: -88.112905 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -23.189 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -220.984819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.984819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984819 (E_RNA) where: Base-Base interactions energy: -140.824 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.124 local terms energy: -80.036359 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -210.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.062098 (E_RNA) where: Base-Base interactions energy: -130.267 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.457 local terms energy: -79.338499 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -8.400 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -108.477837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.477837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.477837 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -37.845 Base-Backbone interact. energy: -0.117 local terms energy: -70.515564 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -7.459 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -108.677310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677310 (E_RNA) where: Base-Base interactions energy: -45.052 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.086 local terms energy: -63.539337 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -8.803 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -98.566667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.566667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566667 (E_RNA) where: Base-Base interactions energy: -36.188 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.647 local terms energy: -61.731496 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -7.699 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -92.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.872249 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.264 local terms energy: -54.037690 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -84.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.888668 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.029 local terms energy: -57.351488 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -277.104363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.104363 (E_RNA) where: Base-Base interactions energy: -182.905 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.011 local terms energy: -94.187926 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -261.387089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387089 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.003 local terms energy: -93.214687 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -257.821540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.821540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821540 (E_RNA) where: Base-Base interactions energy: -172.536 where: short stacking energy: -82.594 Base-Backbone interact. energy: 0.703 local terms energy: -85.988602 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -197.575250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.575250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.575250 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.178 local terms energy: -74.855176 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -200.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.878082 (E_RNA) where: Base-Base interactions energy: -127.307 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.087 local terms energy: -73.483868 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -14.775 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -123.737681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.737681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.737681 (E_RNA) where: Base-Base interactions energy: -49.830 where: short stacking energy: -49.264 Base-Backbone interact. energy: -0.708 local terms energy: -73.199342 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -13.550 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -102.846688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.846688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.846688 (E_RNA) where: Base-Base interactions energy: -49.001 where: short stacking energy: -23.170 Base-Backbone interact. energy: -1.021 local terms energy: -52.825052 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -7.533 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -103.983284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983284 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.238 local terms energy: -60.861439 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -89.132186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.132186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.132186 (E_RNA) where: Base-Base interactions energy: -32.997 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.952 local terms energy: -55.182958 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: 4.560 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -82.738913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.738913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.738913 (E_RNA) where: Base-Base interactions energy: -30.076 where: short stacking energy: -25.462 Base-Backbone interact. energy: -0.052 local terms energy: -52.611038 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -269.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.824848 (E_RNA) where: Base-Base interactions energy: -173.690 where: short stacking energy: -81.877 Base-Backbone interact. energy: -0.001 local terms energy: -96.134055 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -263.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.670262 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.117 local terms energy: -88.886987 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -20.219 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -264.916369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.916369 (E_RNA) where: Base-Base interactions energy: -171.253 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.051 local terms energy: -93.613137 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -189.102426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.102426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.102426 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.282 local terms energy: -76.888886 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -218.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.207959 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.084 local terms energy: -87.158827 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -16.404 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -106.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.972719 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.186 local terms energy: -68.375589 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -132.399933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.399933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.399933 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.616 local terms energy: -60.398075 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -102.647721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.647721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.647721 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.314 local terms energy: -60.474105 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -7.863 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -95.668660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.668660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668660 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -25.179 Base-Backbone interact. energy: -0.236 local terms energy: -53.925714 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -88.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.055532 (E_RNA) where: Base-Base interactions energy: -33.040 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.160 local terms energy: -54.855626 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -267.642736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.642736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.642736 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.029 local terms energy: -97.467531 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -27.959 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -256.444877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.444877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.444877 (E_RNA) where: Base-Base interactions energy: -167.562 where: short stacking energy: -81.587 Base-Backbone interact. energy: -0.191 local terms energy: -88.692120 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -21.980 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -259.195214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195214 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.016 local terms energy: -86.335409 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -201.383341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.383341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.383341 (E_RNA) where: Base-Base interactions energy: -122.345 where: short stacking energy: -56.817 Base-Backbone interact. energy: -0.589 local terms energy: -78.449091 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -184.104698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.104698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.104698 (E_RNA) where: Base-Base interactions energy: -101.797 where: short stacking energy: -50.917 Base-Backbone interact. energy: -1.313 local terms energy: -80.995293 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.169 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -109.672545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672545 (E_RNA) where: Base-Base interactions energy: -43.400 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.466 local terms energy: -65.806360 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -136.140957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.140957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.140957 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.005 local terms energy: -67.915237 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -109.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.232931 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.108 local terms energy: -66.926106 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -91.088837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.088837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.088837 (E_RNA) where: Base-Base interactions energy: -30.450 where: short stacking energy: -30.450 Base-Backbone interact. energy: 0.217 local terms energy: -60.855999 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -75.903229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.903229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.903229 (E_RNA) where: Base-Base interactions energy: -24.784 where: short stacking energy: -24.784 Base-Backbone interact. energy: -0.055 local terms energy: -51.064864 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -267.519174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.519174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.519174 (E_RNA) where: Base-Base interactions energy: -176.457 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.122 local terms energy: -90.939724 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -270.554010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.554010 (E_RNA) where: Base-Base interactions energy: -186.744 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.075 local terms energy: -83.735036 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -23.995 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -235.644420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644420 (E_RNA) where: Base-Base interactions energy: -146.383 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.048 local terms energy: -89.213820 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -23.852 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -256.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.065394 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.119 local terms energy: -87.336130 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.631 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: 308 Temperature: 1.100000 Total energy: -215.824053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824053 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -76.117 Base-Backbone interact. energy: 0.399 local terms energy: -82.787911 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -20.977 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -129.907062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.907062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.907062 (E_RNA) where: Base-Base interactions energy: -75.719 where: short stacking energy: -39.489 Base-Backbone interact. energy: 0.131 local terms energy: -54.318911 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -105.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.269906 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.621 local terms energy: -66.653724 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -8.860 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -99.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.319641 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.016 local terms energy: -56.488259 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -95.013327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.013327 (E_RNA) where: Base-Base interactions energy: -48.735 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.978 local terms energy: -45.299935 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -85.568311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.568311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.568311 (E_RNA) where: Base-Base interactions energy: -32.392 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.247 local terms energy: -52.929189 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -7.782 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -271.940070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940070 (E_RNA) where: Base-Base interactions energy: -177.680 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.052 local terms energy: -94.209018 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -25.621 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -228.004975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.004975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.004975 (E_RNA) where: Base-Base interactions energy: -138.953 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.111 local terms energy: -88.941051 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -255.416095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.416095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.416095 (E_RNA) where: Base-Base interactions energy: -162.965 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.038 local terms energy: -92.413051 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -211.771074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.771074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.771074 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.009 local terms energy: -81.574314 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.694 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -255.770658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.770658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.770658 (E_RNA) where: Base-Base interactions energy: -166.762 where: short stacking energy: -86.113 Base-Backbone interact. energy: 1.120 local terms energy: -90.129284 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -141.877370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.877370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.877370 (E_RNA) where: Base-Base interactions energy: -83.086 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.129 local terms energy: -58.663007 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -12.800 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -110.969950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.969950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.969950 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.730 local terms energy: -64.580952 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -114.948824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948824 (E_RNA) where: Base-Base interactions energy: -57.636 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.894 local terms energy: -56.418448 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -92.689785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.689785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.689785 (E_RNA) where: Base-Base interactions energy: -40.589 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.166 local terms energy: -51.934750 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -9.532 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -101.425769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.425769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425769 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.306 local terms energy: -45.400343 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -269.819411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.819411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.819411 (E_RNA) where: Base-Base interactions energy: -173.339 where: short stacking energy: -89.001 Base-Backbone interact. energy: 0.394 local terms energy: -96.874054 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -218.459069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.459069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.459069 (E_RNA) where: Base-Base interactions energy: -131.016 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.492 local terms energy: -86.950481 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -252.795016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.795016 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.002 local terms energy: -88.336120 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.989 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: 310 Temperature: 1.050000 Total energy: -200.152883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.152883 (E_RNA) where: Base-Base interactions energy: -126.084 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.296 local terms energy: -73.772623 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -245.604719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.604719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.604719 (E_RNA) where: Base-Base interactions energy: -166.148 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.099 local terms energy: -79.357136 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -141.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.177381 (E_RNA) where: Base-Base interactions energy: -74.609 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.608 local terms energy: -65.961019 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -101.322686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.322686 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -30.579 Base-Backbone interact. energy: 1.142 local terms energy: -55.257304 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -9.170 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -94.672964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.672964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.672964 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.146 local terms energy: -55.004072 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -107.778881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.778881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.778881 (E_RNA) where: Base-Base interactions energy: -39.438 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.080 local terms energy: -68.261032 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -86.356656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.356656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.356656 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.331 local terms energy: -44.126210 where: bonds (distance) C4'-P energy: -1.806 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -269.776755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.776755 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.002 local terms energy: -95.512605 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -265.284190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.284190 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.062 local terms energy: -88.816020 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -232.033355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.033355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.033355 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.011 local terms energy: -85.348808 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -25.767 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -247.533331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.533331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.533331 (E_RNA) where: Base-Base interactions energy: -168.048 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.021 local terms energy: -79.464204 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -203.467911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.467911 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.096 local terms energy: -85.021515 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -20.377 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -132.307746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.307746 (E_RNA) where: Base-Base interactions energy: -66.470 where: short stacking energy: -42.884 Base-Backbone interact. energy: 0.559 local terms energy: -66.397447 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -100.223477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.223477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.223477 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -29.812 Base-Backbone interact. energy: -0.696 local terms energy: -61.673705 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -96.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.707146 (E_RNA) where: Base-Base interactions energy: -39.824 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.470 local terms energy: -56.412408 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -82.491895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491895 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -27.993 Base-Backbone interact. energy: 0.371 local terms energy: -44.081180 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -87.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.773113 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -32.421 Base-Backbone interact. energy: 0.649 local terms energy: -56.000765 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -269.699346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.699346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.699346 (E_RNA) where: Base-Base interactions energy: -177.706 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.085 local terms energy: -91.908201 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.212 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -264.792207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.792207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.792207 (E_RNA) where: Base-Base interactions energy: -171.863 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.043 local terms energy: -92.886154 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -21.047 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -261.447965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.447965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.447965 (E_RNA) where: Base-Base interactions energy: -171.780 where: short stacking energy: -83.539 Base-Backbone interact. energy: 0.010 local terms energy: -89.677949 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -221.526066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526066 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -69.275 Base-Backbone interact. energy: 0.439 local terms energy: -81.714826 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -20.091 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: 312 Temperature: 1.100000 Total energy: -196.684524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.684524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.684524 (E_RNA) where: Base-Base interactions energy: -121.746 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.138 local terms energy: -74.800409 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -15.422 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -115.047952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.047952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.047952 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.116 local terms energy: -68.467308 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -98.797798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.797798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.797798 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.203 local terms energy: -60.821340 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -95.946087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946087 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -37.170 Base-Backbone interact. energy: 0.199 local terms energy: -50.500231 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -95.072878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.072878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.072878 (E_RNA) where: Base-Base interactions energy: -33.869 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.091 local terms energy: -61.112811 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -90.731092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.731092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.731092 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.189 local terms energy: -50.249664 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -271.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935830 (E_RNA) where: Base-Base interactions energy: -181.009 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.004 local terms energy: -90.922856 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -263.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.060548 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.011 local terms energy: -92.890305 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -25.620 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -251.238354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.238354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.238354 (E_RNA) where: Base-Base interactions energy: -159.768 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.100 local terms energy: -91.370588 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -24.044 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -221.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.477925 (E_RNA) where: Base-Base interactions energy: -135.651 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.097 local terms energy: -85.730255 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -17.901 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: 313 Temperature: 1.100000 Total energy: -200.969507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.969507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.969507 (E_RNA) where: Base-Base interactions energy: -126.123 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.192 local terms energy: -73.654392 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -128.721573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.721573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.721573 (E_RNA) where: Base-Base interactions energy: -69.754 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.480 local terms energy: -58.488252 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -4.890 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -108.040686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.040686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.040686 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.366 local terms energy: -62.854322 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -116.278489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278489 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.477 local terms energy: -71.296554 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -101.999568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.999568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.999568 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.165 local terms energy: -61.215895 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -78.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.951186 (E_RNA) where: Base-Base interactions energy: -23.161 where: short stacking energy: -23.161 Base-Backbone interact. energy: -0.122 local terms energy: -55.668514 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -270.191478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.191478 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.017 local terms energy: -92.851302 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.816 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -266.326582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.326582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.326582 (E_RNA) where: Base-Base interactions energy: -177.703 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.006 local terms energy: -88.616941 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -26.074 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -251.629099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.629099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.629099 (E_RNA) where: Base-Base interactions energy: -164.667 where: short stacking energy: -78.929 Base-Backbone interact. energy: 0.041 local terms energy: -87.002998 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.749 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -225.152130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.152130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.152130 (E_RNA) where: Base-Base interactions energy: -144.714 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.056 local terms energy: -80.382099 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.487 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -202.279385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.279385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.279385 (E_RNA) where: Base-Base interactions energy: -124.902 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.132 local terms energy: -77.245625 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -104.167466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.167466 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.070 local terms energy: -50.776196 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -114.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.381830 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.120 local terms energy: -63.138996 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -100.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.958448 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -32.816 Base-Backbone interact. energy: 0.714 local terms energy: -62.534802 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -96.991143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.991143 (E_RNA) where: Base-Base interactions energy: -41.561 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.243 local terms energy: -55.187286 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -90.276196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.276196 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -21.620 Base-Backbone interact. energy: -0.314 local terms energy: -53.385485 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -263.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065816 (E_RNA) where: Base-Base interactions energy: -170.805 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.330 local terms energy: -91.931102 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -262.267504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.267504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.267504 (E_RNA) where: Base-Base interactions energy: -171.897 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.024 local terms energy: -90.346467 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -269.515336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.515336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.515336 (E_RNA) where: Base-Base interactions energy: -178.843 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.099 local terms energy: -90.573082 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -27.354 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: 315 Temperature: 1.050000 Total energy: -221.036424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.036424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.036424 (E_RNA) where: Base-Base interactions energy: -143.151 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.244 local terms energy: -77.641275 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -20.683 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: 315 Temperature: 1.100000 Total energy: -208.108799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.108799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.108799 (E_RNA) where: Base-Base interactions energy: -126.048 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.447 local terms energy: -81.613485 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -18.768 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -95.499835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.499835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.499835 (E_RNA) where: Base-Base interactions energy: -36.891 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.384 local terms energy: -58.225421 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: 4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -109.679421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.679421 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -35.928 Base-Backbone interact. energy: 1.025 local terms energy: -58.742142 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -129.650101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.650101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.650101 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -40.076 Base-Backbone interact. energy: 1.659 local terms energy: -62.677875 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -90.563539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.563539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.563539 (E_RNA) where: Base-Base interactions energy: -36.416 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.340 local terms energy: -53.807829 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -106.475334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.475334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.475334 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.040 local terms energy: -57.693363 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -271.447993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.447993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.447993 (E_RNA) where: Base-Base interactions energy: -174.997 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.064 local terms energy: -96.386800 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -265.927583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927583 (E_RNA) where: Base-Base interactions energy: -171.315 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.586 local terms energy: -94.026306 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -262.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.746186 (E_RNA) where: Base-Base interactions energy: -175.676 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.032 local terms energy: -87.038420 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -219.584749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584749 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.002 local terms energy: -81.004602 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -192.184003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.184003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.184003 (E_RNA) where: Base-Base interactions energy: -114.516 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.044 local terms energy: -77.624499 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -112.462758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.462758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.462758 (E_RNA) where: Base-Base interactions energy: -47.983 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.265 local terms energy: -64.214305 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -110.564974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.564974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.564974 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.233 local terms energy: -66.159125 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.002 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -95.522579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.522579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.522579 (E_RNA) where: Base-Base interactions energy: -41.734 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.073 local terms energy: -53.715603 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -99.519183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.519183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.519183 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -31.591 Base-Backbone interact. energy: -1.776 local terms energy: -55.593103 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -93.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.946990 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.260 local terms energy: -55.303896 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -276.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.808240 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.005 local terms energy: -100.873111 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -266.754901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754901 (E_RNA) where: Base-Base interactions energy: -178.301 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.122 local terms energy: -88.332522 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -255.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.153447 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.005 local terms energy: -85.858733 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -228.099033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099033 (E_RNA) where: Base-Base interactions energy: -143.064 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.004 local terms energy: -85.031087 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -209.671414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.671414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.671414 (E_RNA) where: Base-Base interactions energy: -126.082 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.025 local terms energy: -83.565154 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -103.132711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.132711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.132711 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.250 local terms energy: -54.867791 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.539 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -104.469786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469786 (E_RNA) where: Base-Base interactions energy: -40.770 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.252 local terms energy: -63.447717 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -6.508 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -100.181058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.181058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.181058 (E_RNA) where: Base-Base interactions energy: -49.430 where: short stacking energy: -30.624 Base-Backbone interact. energy: 0.499 local terms energy: -51.249979 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.680 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -97.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.658547 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -37.454 Base-Backbone interact. energy: -0.187 local terms energy: -52.952475 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -7.832 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -105.856673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856673 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.381 local terms energy: -54.326117 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -9.384 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -270.296444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.296444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.296444 (E_RNA) where: Base-Base interactions energy: -176.790 where: short stacking energy: -82.580 Base-Backbone interact. energy: 0.217 local terms energy: -93.722713 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -263.115588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.115588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.115588 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.054 local terms energy: -90.945743 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -25.342 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -214.800085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.800085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800085 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.403 local terms energy: -84.439462 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -249.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.636229 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -69.512 Base-Backbone interact. energy: -0.000 local terms energy: -90.767884 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -186.352138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.352138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.352138 (E_RNA) where: Base-Base interactions energy: -118.388 where: short stacking energy: -56.027 Base-Backbone interact. energy: 2.043 local terms energy: -70.007591 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -125.680009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.680009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.680009 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.101 local terms energy: -69.158493 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -98.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.330217 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.188 local terms energy: -66.213573 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -7.942 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -93.987102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.987102 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -27.773 Base-Backbone interact. energy: -0.915 local terms energy: -57.858716 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -93.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.383633 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.175 local terms energy: -52.183875 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -5.832 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -86.133502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.133502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.133502 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -27.925 Base-Backbone interact. energy: 0.119 local terms energy: -55.080963 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -263.960061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.960061 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.031 local terms energy: -86.208041 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -263.376280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.376280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.376280 (E_RNA) where: Base-Base interactions energy: -173.275 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.004 local terms energy: -90.096851 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -23.462 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -216.977828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.977828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.977828 (E_RNA) where: Base-Base interactions energy: -134.098 where: short stacking energy: -65.577 Base-Backbone interact. energy: -0.024 local terms energy: -82.856307 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -18.168 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -259.972561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.972561 (E_RNA) where: Base-Base interactions energy: -167.807 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.011 local terms energy: -92.154819 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -204.701152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.701152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.701152 (E_RNA) where: Base-Base interactions energy: -125.712 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.030 local terms energy: -78.959262 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -15.959 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -124.438101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.438101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.438101 (E_RNA) where: Base-Base interactions energy: -56.188 where: short stacking energy: -43.938 Base-Backbone interact. energy: 0.122 local terms energy: -68.372181 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -11.706 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -103.565968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.565968 (E_RNA) where: Base-Base interactions energy: -33.347 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.099 local terms energy: -70.119383 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -84.194022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.194022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.194022 (E_RNA) where: Base-Base interactions energy: -21.613 where: short stacking energy: -21.613 Base-Backbone interact. energy: -0.813 local terms energy: -61.767784 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -10.664 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -89.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154760 (E_RNA) where: Base-Base interactions energy: -28.009 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.042 local terms energy: -61.104256 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -88.257728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.257728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.257728 (E_RNA) where: Base-Base interactions energy: -35.900 where: short stacking energy: -29.773 Base-Backbone interact. energy: -0.035 local terms energy: -52.322551 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -268.088358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.088358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.088358 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -85.308 Base-Backbone interact. energy: 0.018 local terms energy: -86.964365 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -271.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234218 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.184 local terms energy: -90.387991 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -26.897 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -260.810621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.810621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810621 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.012 local terms energy: -93.308542 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -230.107729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.107729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.107729 (E_RNA) where: Base-Base interactions energy: -139.926 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.003 local terms energy: -90.178580 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -192.124420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.124420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.124420 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.316 local terms energy: -80.876727 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -18.571 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -118.436527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.436527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.436527 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.507 local terms energy: -68.151289 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -96.881558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.881558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.881558 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.133 local terms energy: -51.641650 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -5.391 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -6.925 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -100.585033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.585033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.585033 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -37.636 Base-Backbone interact. energy: 0.760 local terms energy: -58.486697 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -7.138 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -93.843798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.843798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.843798 (E_RNA) where: Base-Base interactions energy: -36.385 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.210 local terms energy: -57.249609 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -2.287 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -91.002354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.002354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.002354 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -46.266 Base-Backbone interact. energy: 0.193 local terms energy: -44.906305 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -273.860804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.860804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.860804 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.004 local terms energy: -103.595381 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -25.174 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -268.312576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.312576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.312576 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.230 local terms energy: -91.738744 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -262.855708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.855708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.855708 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.010 local terms energy: -88.396512 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.997 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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -202.916684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.916684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.916684 (E_RNA) where: Base-Base interactions energy: -120.128 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.107 local terms energy: -82.681203 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -212.311428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.311428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311428 (E_RNA) where: Base-Base interactions energy: -132.866 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.312 local terms energy: -79.133475 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -114.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514389 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.163 local terms energy: -74.210633 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -104.961067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.961067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.961067 (E_RNA) where: Base-Base interactions energy: -37.540 where: short stacking energy: -37.540 Base-Backbone interact. energy: -0.860 local terms energy: -66.561829 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -8.327 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -96.721993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.721993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.721993 (E_RNA) where: Base-Base interactions energy: -34.733 where: short stacking energy: -21.927 Base-Backbone interact. energy: -0.434 local terms energy: -61.555725 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -2.195 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -98.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.796483 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.178 local terms energy: -57.073127 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -84.715907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.715907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.715907 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -23.308 Base-Backbone interact. energy: -0.576 local terms energy: -53.353809 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.010 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -270.543886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.543886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.543886 (E_RNA) where: Base-Base interactions energy: -178.763 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.008 local terms energy: -91.772477 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -263.827713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827713 (E_RNA) where: Base-Base interactions energy: -172.673 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.068 local terms energy: -91.086657 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -23.981 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -257.636452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.636452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.636452 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.005 local terms energy: -91.279532 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -198.188393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.188393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.188393 (E_RNA) where: Base-Base interactions energy: -122.414 where: short stacking energy: -60.404 Base-Backbone interact. energy: -0.139 local terms energy: -75.635377 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.072 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -217.549595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.549595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.549595 (E_RNA) where: Base-Base interactions energy: -136.595 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.066 local terms energy: -80.888358 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -112.248968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.248968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.248968 (E_RNA) where: Base-Base interactions energy: -48.763 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.195 local terms energy: -63.291583 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -107.197928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.197928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197928 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -31.242 Base-Backbone interact. energy: -0.030 local terms energy: -64.452159 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -4.319 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -93.545459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.545459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.545459 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -31.349 Base-Backbone interact. energy: 0.967 local terms energy: -56.444501 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -85.835241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.835241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.835241 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.169 local terms energy: -49.019197 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -93.516374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.516374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.516374 (E_RNA) where: Base-Base interactions energy: -30.326 where: short stacking energy: -22.454 Base-Backbone interact. energy: -0.242 local terms energy: -62.948472 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -264.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.184864 (E_RNA) where: Base-Base interactions energy: -174.215 where: short stacking energy: -80.749 Base-Backbone interact. energy: -0.092 local terms energy: -89.878385 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -265.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269739 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.002 local terms energy: -90.094428 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -26.554 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -261.383714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383714 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.075 local terms energy: -90.566893 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -196.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.505336 (E_RNA) where: Base-Base interactions energy: -135.733 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.067 local terms energy: -60.704858 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -14.429 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: 323 Temperature: 1.100000 Total energy: -204.049921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.049921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.049921 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -69.816 Base-Backbone interact. energy: -0.480 local terms energy: -75.616703 where: bonds (distance) C4'-P energy: -7.226 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -125.193376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.193376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.193376 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -50.473 Base-Backbone interact. energy: -0.094 local terms energy: -74.626101 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -107.639040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.639040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.639040 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.350 local terms energy: -63.188086 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -6.455 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -110.684940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.684940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.684940 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -29.842 Base-Backbone interact. energy: -0.148 local terms energy: -62.592413 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -89.163126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.163126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.163126 (E_RNA) where: Base-Base interactions energy: -30.180 where: short stacking energy: -21.195 Base-Backbone interact. energy: 0.034 local terms energy: -59.016508 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -79.970026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.970026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.970026 (E_RNA) where: Base-Base interactions energy: -24.465 where: short stacking energy: -25.344 Base-Backbone interact. energy: 0.424 local terms energy: -55.929661 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -270.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.104185 (E_RNA) where: Base-Base interactions energy: -178.393 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.060 local terms energy: -91.651245 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.805 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -262.637905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.637905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.637905 (E_RNA) where: Base-Base interactions energy: -173.266 where: short stacking energy: -76.372 Base-Backbone interact. energy: -1.196 local terms energy: -88.175362 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -271.173725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.173725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.173725 (E_RNA) where: Base-Base interactions energy: -183.226 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.699 local terms energy: -87.248630 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -174.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329469 (E_RNA) where: Base-Base interactions energy: -104.756 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.224 local terms energy: -69.349667 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -18.867 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -209.946582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.946582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.946582 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.179 local terms energy: -79.748108 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -18.981 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -124.028155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.028155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.028155 (E_RNA) where: Base-Base interactions energy: -54.339 where: short stacking energy: -43.784 Base-Backbone interact. energy: -0.029 local terms energy: -69.661082 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -94.316092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316092 (E_RNA) where: Base-Base interactions energy: -26.883 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.289 local terms energy: -67.143995 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -101.254738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.254738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.254738 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -33.284 Base-Backbone interact. energy: -0.245 local terms energy: -67.725887 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -102.685589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.685589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685589 (E_RNA) where: Base-Base interactions energy: -36.639 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.073 local terms energy: -65.974040 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -90.426672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.426672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.426672 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -19.244 Base-Backbone interact. energy: -0.222 local terms energy: -57.286227 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -266.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.335284 (E_RNA) where: Base-Base interactions energy: -177.647 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.019 local terms energy: -88.669400 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -259.137200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.137200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.137200 (E_RNA) where: Base-Base interactions energy: -170.991 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.000 local terms energy: -88.145708 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -258.862175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862175 (E_RNA) where: Base-Base interactions energy: -164.634 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.111 local terms energy: -94.116701 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -22.687 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -221.201219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.201219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.201219 (E_RNA) where: Base-Base interactions energy: -132.242 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.040 local terms energy: -88.919384 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -181.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.925177 (E_RNA) where: Base-Base interactions energy: -108.926 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.114 local terms energy: -72.885512 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -109.255475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.255475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.255475 (E_RNA) where: Base-Base interactions energy: -53.737 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.667 local terms energy: -54.851369 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -100.302019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.302019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302019 (E_RNA) where: Base-Base interactions energy: -30.707 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.373 local terms energy: -69.222218 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -97.073310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073310 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.400 local terms energy: -57.337886 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -95.362252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.362252 (E_RNA) where: Base-Base interactions energy: -31.817 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.117 local terms energy: -63.428510 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -89.499036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.499036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.499036 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.024 local terms energy: -54.947247 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -0.446 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -268.009201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.009201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.009201 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.252 local terms energy: -90.831647 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -265.174338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.174338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.174338 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.331 local terms energy: -91.975984 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -251.263619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.263619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.263619 (E_RNA) where: Base-Base interactions energy: -156.339 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.008 local terms energy: -94.916867 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -173.947008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.947008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.947008 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -54.502 Base-Backbone interact. energy: -0.182 local terms energy: -69.164008 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -201.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.172200 (E_RNA) where: Base-Base interactions energy: -125.416 where: short stacking energy: -48.211 Base-Backbone interact. energy: -0.716 local terms energy: -75.040771 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -107.920449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.920449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.920449 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.026 local terms energy: -65.860368 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -108.051002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051002 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -37.770 Base-Backbone interact. energy: -0.176 local terms energy: -64.994152 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -97.708113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.708113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.708113 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.058 local terms energy: -55.128491 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -93.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231444 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.155 local terms energy: -56.227028 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -90.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.573308 (E_RNA) where: Base-Base interactions energy: -28.439 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.054 local terms energy: -62.080038 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -268.608257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.608257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.608257 (E_RNA) where: Base-Base interactions energy: -175.275 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.003 local terms energy: -93.329695 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -262.284526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.284526 (E_RNA) where: Base-Base interactions energy: -171.525 where: short stacking energy: -82.148 Base-Backbone interact. energy: 0.852 local terms energy: -91.611492 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -260.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.724037 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.005 local terms energy: -89.640595 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.994 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: 327 Temperature: 1.050000 Total energy: -204.924521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.924521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.924521 (E_RNA) where: Base-Base interactions energy: -128.057 where: short stacking energy: -59.381 Base-Backbone interact. energy: -0.721 local terms energy: -76.146177 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -175.075163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.075163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.075163 (E_RNA) where: Base-Base interactions energy: -112.063 where: short stacking energy: -46.745 Base-Backbone interact. energy: -0.285 local terms energy: -62.726707 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -8.269 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -130.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.166066 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.292 local terms energy: -64.490811 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -103.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.794972 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -45.121 Base-Backbone interact. energy: 2.870 local terms energy: -56.807549 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -92.867178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.867178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.867178 (E_RNA) where: Base-Base interactions energy: -30.650 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.050 local terms energy: -62.167235 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -94.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.343128 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.196 local terms energy: -57.246250 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -81.290296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.290296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.290296 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -25.864 Base-Backbone interact. energy: -0.564 local terms energy: -54.285772 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -266.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412043 (E_RNA) where: Base-Base interactions energy: -179.625 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.137 local terms energy: -86.650572 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -23.163 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -269.655300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.655300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.655300 (E_RNA) where: Base-Base interactions energy: -183.553 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.167 local terms energy: -85.934869 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.558 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -262.612204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.612204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.612204 (E_RNA) where: Base-Base interactions energy: -172.483 where: short stacking energy: -90.286 Base-Backbone interact. energy: 0.230 local terms energy: -90.359341 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -219.429559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.429559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.429559 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -63.933 Base-Backbone interact. energy: 0.358 local terms energy: -79.416870 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -23.377 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -191.864132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.864132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.864132 (E_RNA) where: Base-Base interactions energy: -122.554 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.179 local terms energy: -69.130425 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.349 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -116.830082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830082 (E_RNA) where: Base-Base interactions energy: -57.184 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.160 local terms energy: -59.485693 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -110.890815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.890815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.890815 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.137 local terms energy: -61.855686 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -91.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.744462 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.303 local terms energy: -51.704295 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -92.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.855460 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -34.896 Base-Backbone interact. energy: -0.085 local terms energy: -54.182856 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -87.480403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.480403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.480403 (E_RNA) where: Base-Base interactions energy: -33.894 where: short stacking energy: -27.318 Base-Backbone interact. energy: 1.232 local terms energy: -54.818177 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -9.097 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -266.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.026082 (E_RNA) where: Base-Base interactions energy: -167.265 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.275 local terms energy: -98.486069 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -23.773 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -263.138290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.138290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.138290 (E_RNA) where: Base-Base interactions energy: -174.468 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.044 local terms energy: -88.626579 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -268.354603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.354603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.354603 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.005 local terms energy: -95.702954 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -200.634525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.634525 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.798 local terms energy: -81.213711 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -192.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.916856 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.139 local terms energy: -82.183677 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -141.611546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.611546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.611546 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.053 local terms energy: -73.296521 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -97.967704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.967704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.967704 (E_RNA) where: Base-Base interactions energy: -33.483 where: short stacking energy: -32.059 Base-Backbone interact. energy: -0.901 local terms energy: -63.584202 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -94.869160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.869160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.869160 (E_RNA) where: Base-Base interactions energy: -27.708 where: short stacking energy: -20.856 Base-Backbone interact. energy: -0.208 local terms energy: -66.953072 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.528235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.528235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.528235 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -21.934 Base-Backbone interact. energy: -0.130 local terms energy: -51.487584 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.157185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.157185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.157185 (E_RNA) where: Base-Base interactions energy: -45.301 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.318 local terms energy: -58.538400 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.203 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -269.414052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.414052 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.102 local terms energy: -92.619024 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -27.281 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -258.369916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.369916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.369916 (E_RNA) where: Base-Base interactions energy: -170.256 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.144 local terms energy: -87.969812 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.169 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -257.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.201715 (E_RNA) where: Base-Base interactions energy: -172.451 where: short stacking energy: -81.282 Base-Backbone interact. energy: 0.278 local terms energy: -85.029102 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -214.861199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.861199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.861199 (E_RNA) where: Base-Base interactions energy: -134.720 where: short stacking energy: -67.580 Base-Backbone interact. energy: 0.415 local terms energy: -80.555928 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -197.621403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621403 (E_RNA) where: Base-Base interactions energy: -124.076 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.817 local terms energy: -72.728106 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -17.356 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -142.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315499 (E_RNA) where: Base-Base interactions energy: -75.411 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.046 local terms energy: -66.858538 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -108.746812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.746812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.746812 (E_RNA) where: Base-Base interactions energy: -45.843 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.011 local terms energy: -62.892615 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -106.591515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.591515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.591515 (E_RNA) where: Base-Base interactions energy: -53.814 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.528 local terms energy: -52.250205 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -89.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919740 (E_RNA) where: Base-Base interactions energy: -25.904 where: short stacking energy: -25.904 Base-Backbone interact. energy: 1.375 local terms energy: -65.390657 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -103.318803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.318803 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.165 local terms energy: -56.596923 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -7.628 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -270.485008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.485008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.485008 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -82.493 Base-Backbone interact. energy: 0.049 local terms energy: -92.153323 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -245.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242738 (E_RNA) where: Base-Base interactions energy: -159.639 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.308 local terms energy: -85.295673 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -257.212036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.212036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.212036 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.003 local terms energy: -90.387969 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -26.803 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -195.117673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.117673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.117673 (E_RNA) where: Base-Base interactions energy: -116.027 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.025 local terms energy: -79.066225 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -211.954104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.954104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.954104 (E_RNA) where: Base-Base interactions energy: -128.241 where: short stacking energy: -65.335 Base-Backbone interact. energy: -0.149 local terms energy: -83.563853 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -117.582118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.582118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.582118 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.866 local terms energy: -70.073811 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -102.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.939674 (E_RNA) where: Base-Base interactions energy: -41.112 where: short stacking energy: -27.632 Base-Backbone interact. energy: -0.068 local terms energy: -61.759753 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -6.324 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -99.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.983883 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.132 local terms energy: -61.267302 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -107.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758186 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.274 local terms energy: -52.553374 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -85.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.418530 (E_RNA) where: Base-Base interactions energy: -24.235 where: short stacking energy: -24.235 Base-Backbone interact. energy: -0.136 local terms energy: -61.046994 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -272.243425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.243425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.243425 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.013 local terms energy: -94.571898 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -266.133293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.133293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.133293 (E_RNA) where: Base-Base interactions energy: -177.579 where: short stacking energy: -83.460 Base-Backbone interact. energy: 0.226 local terms energy: -88.780164 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -260.385443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.385443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.385443 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.339 local terms energy: -85.343617 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -189.969278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969278 (E_RNA) where: Base-Base interactions energy: -115.885 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.345 local terms energy: -73.739021 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.850 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -208.225804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.225804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.225804 (E_RNA) where: Base-Base interactions energy: -133.665 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.031 local terms energy: -74.529753 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -17.213 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: 332 Temperature: 1.150000 Total energy: -112.158519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158519 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.096 local terms energy: -67.060104 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -9.086 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -106.955220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.955220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.955220 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -39.523 Base-Backbone interact. energy: -0.427 local terms energy: -62.873823 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -96.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.671869 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -32.775 Base-Backbone interact. energy: 0.220 local terms energy: -64.083520 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -6.523 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -99.204004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.204004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.204004 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.124 local terms energy: -53.263632 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -1.396 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -87.520277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.520277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.520277 (E_RNA) where: Base-Base interactions energy: -27.144 where: short stacking energy: -22.120 Base-Backbone interact. energy: -0.359 local terms energy: -60.017238 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -270.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.842887 (E_RNA) where: Base-Base interactions energy: -180.477 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.153 local terms energy: -90.213008 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -265.579385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.579385 (E_RNA) where: Base-Base interactions energy: -171.680 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.844 local terms energy: -93.055474 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -23.704 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -267.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.701609 (E_RNA) where: Base-Base interactions energy: -176.607 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.066 local terms energy: -91.027800 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -223.437647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.437647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.437647 (E_RNA) where: Base-Base interactions energy: -144.244 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.021 local terms energy: -79.172259 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -200.422351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.422351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422351 (E_RNA) where: Base-Base interactions energy: -120.973 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.032 local terms energy: -79.417212 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -124.020104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.020104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.020104 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.015 local terms energy: -69.554555 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -112.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.637355 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -46.203 Base-Backbone interact. energy: 1.414 local terms energy: -67.848991 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -91.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.307147 (E_RNA) where: Base-Base interactions energy: -32.507 where: short stacking energy: -22.886 Base-Backbone interact. energy: -0.279 local terms energy: -58.521466 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -80.997256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.997256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.997256 (E_RNA) where: Base-Base interactions energy: -28.434 where: short stacking energy: -25.379 Base-Backbone interact. energy: 0.515 local terms energy: -53.078292 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -85.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.849180 (E_RNA) where: Base-Base interactions energy: -24.119 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.161 local terms energy: -61.568656 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -0.804 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -268.257633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.257633 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.199 local terms energy: -91.146174 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.068 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -262.742775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.742775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742775 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -83.975 Base-Backbone interact. energy: -0.016 local terms energy: -94.629452 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -260.783884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783884 (E_RNA) where: Base-Base interactions energy: -167.171 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.063 local terms energy: -93.549512 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -24.862 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -223.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462455 (E_RNA) where: Base-Base interactions energy: -132.860 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.190 local terms energy: -90.412317 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -22.195 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: 334 Temperature: 1.100000 Total energy: -183.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.501045 (E_RNA) where: Base-Base interactions energy: -114.580 where: short stacking energy: -53.924 Base-Backbone interact. energy: -0.522 local terms energy: -68.399221 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.407 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -125.194113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.194113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.194113 (E_RNA) where: Base-Base interactions energy: -57.546 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.183 local terms energy: -67.465130 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -105.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.347966 (E_RNA) where: Base-Base interactions energy: -55.075 where: short stacking energy: -31.165 Base-Backbone interact. energy: 0.442 local terms energy: -50.715257 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -104.438994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.438994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.438994 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.392 local terms energy: -67.829163 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -9.313 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -101.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.225518 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.315 local terms energy: -65.250518 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -90.092378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.092378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.092378 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.089 local terms energy: -55.292504 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: 0.529 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -267.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.854332 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.102 local terms energy: -93.374174 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -266.805593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.805593 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.103 local terms energy: -93.941880 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -266.372414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.372414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.372414 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.017 local terms energy: -92.927586 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -27.058 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -223.414060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.414060 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.098 local terms energy: -85.811947 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -199.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.691332 (E_RNA) where: Base-Base interactions energy: -119.453 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.288 local terms energy: -79.950741 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.353 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -129.520222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520222 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -30.407 Base-Backbone interact. energy: -1.492 local terms energy: -65.117887 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -116.807981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.807981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.807981 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -57.266 Base-Backbone interact. energy: 0.360 local terms energy: -59.902119 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -2.104 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -108.072639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.072639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.072639 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -23.419 Base-Backbone interact. energy: -0.089 local terms energy: -60.279975 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -104.255161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.255161 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -45.494 Base-Backbone interact. energy: 0.014 local terms energy: -54.162186 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -11.206 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -89.831529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.831529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.831529 (E_RNA) where: Base-Base interactions energy: -37.264 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.070 local terms energy: -52.498117 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -270.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582988 (E_RNA) where: Base-Base interactions energy: -177.649 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.010 local terms energy: -92.924847 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -27.239 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -267.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521016 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.505 local terms energy: -92.481300 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.057 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -265.679315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.679315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.679315 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.002 local terms energy: -84.632166 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -28.911 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -203.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885195 (E_RNA) where: Base-Base interactions energy: -127.947 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.003 local terms energy: -75.934710 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -206.605101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.605101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.605101 (E_RNA) where: Base-Base interactions energy: -130.711 where: short stacking energy: -75.563 Base-Backbone interact. energy: 0.422 local terms energy: -76.316717 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -7.384 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -124.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.565381 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.067 local terms energy: -65.741713 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -127.026161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.026161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.026161 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.032 local terms energy: -59.947926 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -101.548596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.548596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548596 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -39.661 Base-Backbone interact. energy: -0.159 local terms energy: -61.728820 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -9.412 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -100.915772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915772 (E_RNA) where: Base-Base interactions energy: -42.889 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.110 local terms energy: -57.916257 where: bonds (distance) C4'-P energy: -6.944 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -7.201 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -101.675790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675790 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.207 local terms energy: -61.594967 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -8.814 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -269.232622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.232622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232622 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.004 local terms energy: -95.989780 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -265.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983665 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.020 local terms energy: -92.638526 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -25.484 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -260.486337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.486337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.486337 (E_RNA) where: Base-Base interactions energy: -167.621 where: short stacking energy: -82.781 Base-Backbone interact. energy: 0.830 local terms energy: -93.695879 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.760 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -206.340939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.340939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340939 (E_RNA) where: Base-Base interactions energy: -127.046 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.217 local terms energy: -79.077325 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -202.462989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.462989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.462989 (E_RNA) where: Base-Base interactions energy: -118.170 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.086 local terms energy: -84.207309 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -16.362 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -113.099638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.099638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.099638 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.096 local terms energy: -70.016524 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -12.324 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -111.668952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668952 (E_RNA) where: Base-Base interactions energy: -47.786 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.202 local terms energy: -63.681028 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -8.606 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -102.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.618701 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -34.956 Base-Backbone interact. energy: -0.362 local terms energy: -56.509609 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -86.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894760 (E_RNA) where: Base-Base interactions energy: -30.391 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.299 local terms energy: -56.203785 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -8.985 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -102.919321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.919321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919321 (E_RNA) where: Base-Base interactions energy: -46.382 where: short stacking energy: -21.705 Base-Backbone interact. energy: -0.060 local terms energy: -56.477529 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -278.062059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.062059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.062059 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.008 local terms energy: -91.661588 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -260.891654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.891654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.891654 (E_RNA) where: Base-Base interactions energy: -166.117 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.005 local terms energy: -94.769363 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -261.552631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.552631 (E_RNA) where: Base-Base interactions energy: -177.604 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.011 local terms energy: -83.938127 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -23.514 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: 338 Temperature: 1.050000 Total energy: -202.075394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.075394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075394 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.397 local terms energy: -87.786448 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -21.483 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: 338 Temperature: 1.100000 Total energy: -205.282318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.282318 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.218 local terms energy: -85.831491 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -124.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543259 (E_RNA) where: Base-Base interactions energy: -52.731 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.203 local terms energy: -71.609021 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -106.125243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125243 (E_RNA) where: Base-Base interactions energy: -39.574 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.143 local terms energy: -66.407794 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -95.506172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.506172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506172 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -39.809 Base-Backbone interact. energy: 0.213 local terms energy: -51.528839 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -11.326 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -94.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.464573 (E_RNA) where: Base-Base interactions energy: -36.386 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.231 local terms energy: -57.847680 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -83.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.309532 (E_RNA) where: Base-Base interactions energy: -27.025 where: short stacking energy: -26.807 Base-Backbone interact. energy: 0.219 local terms energy: -56.503428 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -3.850 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -266.109179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109179 (E_RNA) where: Base-Base interactions energy: -176.429 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.003 local terms energy: -89.677641 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -267.516857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.516857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.516857 (E_RNA) where: Base-Base interactions energy: -175.218 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.066 local terms energy: -92.232978 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.114 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -255.659720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.659720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.659720 (E_RNA) where: Base-Base interactions energy: -166.572 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.036 local terms energy: -89.051903 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -21.230 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: 339 Temperature: 1.050000 Total energy: -197.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.630027 (E_RNA) where: Base-Base interactions energy: -110.344 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.659 local terms energy: -86.626536 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -19.174 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -212.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530374 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.865 local terms energy: -81.308362 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.721 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -107.626408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.626408 (E_RNA) where: Base-Base interactions energy: -49.709 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.119 local terms energy: -57.797771 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -98.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561937 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -19.405 Base-Backbone interact. energy: -0.202 local terms energy: -53.380865 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -100.388207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.388207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388207 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -36.740 Base-Backbone interact. energy: 1.405 local terms energy: -54.508529 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -101.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.853101 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.209 local terms energy: -56.042946 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -93.399060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.399060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.399060 (E_RNA) where: Base-Base interactions energy: -32.099 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.372 local terms energy: -60.927870 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -266.417420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.417420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.417420 (E_RNA) where: Base-Base interactions energy: -176.871 where: short stacking energy: -78.258 Base-Backbone interact. energy: 0.447 local terms energy: -89.993024 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -272.902316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.902316 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.003 local terms energy: -96.230029 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.017 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -266.000033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000033 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.226 local terms energy: -96.003238 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -23.040 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -199.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062004 (E_RNA) where: Base-Base interactions energy: -120.092 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.398 local terms energy: -78.571711 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -171.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.184370 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.199 local terms energy: -65.714973 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -13.977 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -108.332256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.332256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.332256 (E_RNA) where: Base-Base interactions energy: -42.592 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.107 local terms energy: -65.633224 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -112.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.772357 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.523 local terms energy: -70.264278 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -111.084725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084725 (E_RNA) where: Base-Base interactions energy: -46.960 where: short stacking energy: -35.792 Base-Backbone interact. energy: 0.438 local terms energy: -64.562552 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -7.477 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -100.617613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.617613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.617613 (E_RNA) where: Base-Base interactions energy: -44.301 where: short stacking energy: -33.819 Base-Backbone interact. energy: -0.025 local terms energy: -56.290904 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -87.880279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.880279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.880279 (E_RNA) where: Base-Base interactions energy: -29.119 where: short stacking energy: -28.779 Base-Backbone interact. energy: 0.178 local terms energy: -58.939376 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -272.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606382 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.021 local terms energy: -90.694605 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -26.422 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -257.910907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.910907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.910907 (E_RNA) where: Base-Base interactions energy: -167.342 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.002 local terms energy: -90.567153 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.857 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -265.480375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.480375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480375 (E_RNA) where: Base-Base interactions energy: -177.977 where: short stacking energy: -80.317 Base-Backbone interact. energy: 0.015 local terms energy: -87.518398 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -198.406135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.406135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.406135 (E_RNA) where: Base-Base interactions energy: -115.077 where: short stacking energy: -66.437 Base-Backbone interact. energy: 0.539 local terms energy: -83.868214 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -189.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.799306 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.129 local terms energy: -69.509176 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -118.207313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.207313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.207313 (E_RNA) where: Base-Base interactions energy: -34.291 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.048 local terms energy: -83.868140 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.047 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -100.800218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.800218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.800218 (E_RNA) where: Base-Base interactions energy: -43.261 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.088 local terms energy: -57.451677 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -4.546 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -105.703908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.703908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703908 (E_RNA) where: Base-Base interactions energy: -50.380 where: short stacking energy: -32.349 Base-Backbone interact. energy: 0.785 local terms energy: -56.108671 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -92.841338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.841338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.841338 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -22.601 Base-Backbone interact. energy: -0.300 local terms energy: -52.045062 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: 1.399 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -88.452426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.452426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.452426 (E_RNA) where: Base-Base interactions energy: -32.342 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.298 local terms energy: -55.812464 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -14.716 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -267.080299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.080299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.080299 (E_RNA) where: Base-Base interactions energy: -178.575 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.001 local terms energy: -88.504931 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -259.111260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.111260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.111260 (E_RNA) where: Base-Base interactions energy: -178.156 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.003 local terms energy: -80.951538 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -222.721183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.721183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.721183 (E_RNA) where: Base-Base interactions energy: -130.868 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.137 local terms energy: -91.716382 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -247.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.977668 (E_RNA) where: Base-Base interactions energy: -165.939 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.486 local terms energy: -81.552509 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -24.821 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -205.397967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.397967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.397967 (E_RNA) where: Base-Base interactions energy: -127.209 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.001 local terms energy: -78.188521 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -114.001787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.001787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.001787 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -42.203 Base-Backbone interact. energy: -0.291 local terms energy: -59.864020 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -11.941 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -119.353578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.353578 (E_RNA) where: Base-Base interactions energy: -60.351 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.026 local terms energy: -58.976859 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -101.739970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739970 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.172 local terms energy: -64.627185 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -94.135480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.135480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.135480 (E_RNA) where: Base-Base interactions energy: -31.089 where: short stacking energy: -17.438 Base-Backbone interact. energy: 1.206 local terms energy: -64.251774 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -98.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.494141 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.021 local terms energy: -53.770550 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -1.065 tors. eta vs tors. theta energy: -7.401 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -267.356261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.356261 (E_RNA) where: Base-Base interactions energy: -177.266 where: short stacking energy: -84.822 Base-Backbone interact. energy: 1.034 local terms energy: -91.124055 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -263.415143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.415143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415143 (E_RNA) where: Base-Base interactions energy: -172.177 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.025 local terms energy: -91.212850 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -220.477868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.477868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.477868 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.023 local terms energy: -89.837014 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.867 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: 343 Temperature: 1.050000 Total energy: -209.886242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.886242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.886242 (E_RNA) where: Base-Base interactions energy: -128.810 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.130 local terms energy: -80.946361 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.230 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -260.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201476 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.005 local terms energy: -86.184226 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -107.192498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.192498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.192498 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -21.680 Base-Backbone interact. energy: 0.728 local terms energy: -61.819236 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -103.505123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.505123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505123 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.081 local terms energy: -58.827702 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -2.317 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -92.786142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.786142 (E_RNA) where: Base-Base interactions energy: -36.757 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.140 local terms energy: -55.889410 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -86.717128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.717128 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -29.688 Base-Backbone interact. energy: 1.003 local terms energy: -54.194054 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -4.741 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -88.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.341327 (E_RNA) where: Base-Base interactions energy: -29.831 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.023 local terms energy: -58.488042 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -270.963615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.963615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.963615 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.012 local terms energy: -95.459015 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -270.508336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.508336 (E_RNA) where: Base-Base interactions energy: -172.377 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.001 local terms energy: -98.130950 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -236.918694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.918694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.918694 (E_RNA) where: Base-Base interactions energy: -152.673 where: short stacking energy: -80.127 Base-Backbone interact. energy: -0.102 local terms energy: -84.144074 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -211.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372229 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.050 local terms energy: -82.651008 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -245.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.256488 (E_RNA) where: Base-Base interactions energy: -161.423 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.058 local terms energy: -83.775069 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -109.501012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.501012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.501012 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -42.957 Base-Backbone interact. energy: 1.113 local terms energy: -64.598728 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -10.534 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -100.036415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.036415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.036415 (E_RNA) where: Base-Base interactions energy: -37.856 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.092 local terms energy: -62.088114 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -103.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.652100 (E_RNA) where: Base-Base interactions energy: -52.847 where: short stacking energy: -35.749 Base-Backbone interact. energy: -0.524 local terms energy: -50.281124 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -104.794833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.794833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.794833 (E_RNA) where: Base-Base interactions energy: -51.350 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.315 local terms energy: -53.129217 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -87.412914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.412914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.412914 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -30.501 Base-Backbone interact. energy: 0.646 local terms energy: -51.403627 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -4.881 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -271.536816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.536816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.536816 (E_RNA) where: Base-Base interactions energy: -180.811 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.065 local terms energy: -90.661094 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -25.583 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -228.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.264828 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.332 local terms energy: -86.664890 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -23.096 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: 345 Temperature: 1.000000 Total energy: -259.631775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.631775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631775 (E_RNA) where: Base-Base interactions energy: -164.809 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.014 local terms energy: -94.808763 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -258.011422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.011422 (E_RNA) where: Base-Base interactions energy: -167.768 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.008 local terms energy: -90.235232 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -26.567 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: 345 Temperature: 1.100000 Total energy: -209.313219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.313219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.313219 (E_RNA) where: Base-Base interactions energy: -131.667 where: short stacking energy: -60.179 Base-Backbone interact. energy: -0.089 local terms energy: -77.557411 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -122.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.298045 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.023 local terms energy: -66.334263 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -105.503639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.503639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503639 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -21.113 Base-Backbone interact. energy: 1.752 local terms energy: -64.849503 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -99.456957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.456957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.456957 (E_RNA) where: Base-Base interactions energy: -44.802 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.364 local terms energy: -54.290597 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -105.664691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.664691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.664691 (E_RNA) where: Base-Base interactions energy: -51.942 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.230 local terms energy: -53.492741 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -86.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.438205 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.148 local terms energy: -53.757631 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -268.084988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.084988 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.123 local terms energy: -82.842667 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -27.244 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -229.852978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852978 (E_RNA) where: Base-Base interactions energy: -137.667 where: short stacking energy: -72.576 Base-Backbone interact. energy: -0.088 local terms energy: -92.098389 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -261.217610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.217610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.217610 (E_RNA) where: Base-Base interactions energy: -167.771 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.028 local terms energy: -93.418533 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -255.815679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.815679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815679 (E_RNA) where: Base-Base interactions energy: -174.277 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.124 local terms energy: -81.415508 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -224.282158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.282158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.282158 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -74.343 Base-Backbone interact. energy: 1.086 local terms energy: -86.329362 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -122.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.361779 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.286 local terms energy: -52.689318 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -2.534 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -114.485501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.485501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.485501 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -33.662 Base-Backbone interact. energy: 0.065 local terms energy: -61.653706 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -133.595411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.595411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.595411 (E_RNA) where: Base-Base interactions energy: -72.615 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.074 local terms energy: -60.906632 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -85.512157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.512157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.512157 (E_RNA) where: Base-Base interactions energy: -23.365 where: short stacking energy: -19.707 Base-Backbone interact. energy: -0.128 local terms energy: -62.018778 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -94.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.614661 (E_RNA) where: Base-Base interactions energy: -29.912 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.051 local terms energy: -64.651112 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -7.437 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -271.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.798297 (E_RNA) where: Base-Base interactions energy: -180.887 where: short stacking energy: -89.050 Base-Backbone interact. energy: 0.319 local terms energy: -91.229778 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -24.882 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -263.369679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.369679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.369679 (E_RNA) where: Base-Base interactions energy: -168.316 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.003 local terms energy: -95.050440 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -224.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.477104 (E_RNA) where: Base-Base interactions energy: -136.508 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.046 local terms energy: -87.923953 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -21.822 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -257.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664078 (E_RNA) where: Base-Base interactions energy: -172.476 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.002 local terms energy: -85.186113 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -177.297315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.297315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.297315 (E_RNA) where: Base-Base interactions energy: -106.867 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.234 local terms energy: -70.196857 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -114.768402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.768402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.768402 (E_RNA) where: Base-Base interactions energy: -51.764 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.428 local terms energy: -62.576505 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -94.308132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.308132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.308132 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -22.059 Base-Backbone interact. energy: 0.557 local terms energy: -60.112403 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -144.287013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.287013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.287013 (E_RNA) where: Base-Base interactions energy: -83.762 where: short stacking energy: -62.372 Base-Backbone interact. energy: -0.081 local terms energy: -60.443965 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -99.372858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372858 (E_RNA) where: Base-Base interactions energy: -35.657 where: short stacking energy: -35.657 Base-Backbone interact. energy: -0.161 local terms energy: -63.554779 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -90.696834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.696834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696834 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -23.970 Base-Backbone interact. energy: -0.260 local terms energy: -49.657070 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -0.080 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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -269.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.572224 (E_RNA) where: Base-Base interactions energy: -173.109 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.064 local terms energy: -96.398981 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -27.379 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -272.855828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.855828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.855828 (E_RNA) where: Base-Base interactions energy: -175.495 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.003 local terms energy: -97.358427 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -26.782 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -255.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.486601 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.146 local terms energy: -84.415540 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -22.924 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -226.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.069808 (E_RNA) where: Base-Base interactions energy: -136.057 where: short stacking energy: -77.815 Base-Backbone interact. energy: 0.053 local terms energy: -90.066317 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -11.811 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -193.916478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.916478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.916478 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -54.430 Base-Backbone interact. energy: 0.735 local terms energy: -77.926797 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -106.199527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.199527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.199527 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.278 local terms energy: -69.732052 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -179.981450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.981450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.981450 (E_RNA) where: Base-Base interactions energy: -108.983 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.507 local terms energy: -70.491663 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -101.837173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.837173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837173 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -34.333 Base-Backbone interact. energy: 0.821 local terms energy: -68.325415 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -7.318 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -104.184713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.184713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.184713 (E_RNA) where: Base-Base interactions energy: -41.624 where: short stacking energy: -34.721 Base-Backbone interact. energy: -0.137 local terms energy: -62.422969 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -91.293116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.293116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.293116 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -26.730 Base-Backbone interact. energy: 0.303 local terms energy: -61.847627 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -271.674405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674405 (E_RNA) where: Base-Base interactions energy: -176.941 where: short stacking energy: -82.718 Base-Backbone interact. energy: 0.178 local terms energy: -94.911232 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -24.087 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -254.747438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.747438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.747438 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -73.230 Base-Backbone interact. energy: 0.143 local terms energy: -80.478337 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -22.140 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -256.890175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.890175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.890175 (E_RNA) where: Base-Base interactions energy: -168.350 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.156 local terms energy: -88.384575 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.856 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: 349 Temperature: 1.050000 Total energy: -193.150844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.150844 (E_RNA) where: Base-Base interactions energy: -111.911 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.244 local terms energy: -80.995217 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.353 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: 349 Temperature: 1.100000 Total energy: -225.289578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.289578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289578 (E_RNA) where: Base-Base interactions energy: -138.139 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.003 local terms energy: -87.146866 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -15.587 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -238.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.975657 (E_RNA) where: Base-Base interactions energy: -154.954 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.104 local terms energy: -83.917618 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -123.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.836948 (E_RNA) where: Base-Base interactions energy: -48.668 where: short stacking energy: -38.875 Base-Backbone interact. energy: 0.949 local terms energy: -76.117992 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -87.989669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.989669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.989669 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.301 local terms energy: -45.866062 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -7.637 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: 349 Temperature: 1.300000 Total energy: -85.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878719 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -15.160 Base-Backbone interact. energy: -0.373 local terms energy: -57.834476 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: 0.981 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -99.625941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625941 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -29.832 Base-Backbone interact. energy: -0.208 local terms energy: -52.473982 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -272.441201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.441201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.441201 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -83.263 Base-Backbone interact. energy: 1.482 local terms energy: -95.881942 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -265.980532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980532 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.143 local terms energy: -93.100214 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -23.578 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -264.394288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394288 (E_RNA) where: Base-Base interactions energy: -169.662 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.153 local terms energy: -94.579135 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -196.916975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.916975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.916975 (E_RNA) where: Base-Base interactions energy: -111.370 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.021 local terms energy: -85.525984 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.915 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -249.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.604154 (E_RNA) where: Base-Base interactions energy: -168.505 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.684 local terms energy: -80.415806 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -22.298 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -184.724915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.724915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.724915 (E_RNA) where: Base-Base interactions energy: -108.407 where: short stacking energy: -56.183 Base-Backbone interact. energy: -0.887 local terms energy: -75.430766 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.079 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -117.190557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.190557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.190557 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.017 local terms energy: -73.406876 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -12.552 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -128.881011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.881011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.881011 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -40.106 Base-Backbone interact. energy: -0.417 local terms energy: -56.638263 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -3.858 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -88.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.257629 (E_RNA) where: Base-Base interactions energy: -39.079 where: short stacking energy: -24.441 Base-Backbone interact. energy: -0.363 local terms energy: -48.815495 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: 4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -80.465074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.465074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.465074 (E_RNA) where: Base-Base interactions energy: -25.652 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.102 local terms energy: -54.710999 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -10.267 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -271.990010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.990010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.990010 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.044 local terms energy: -95.486673 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -28.496 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -263.217512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.217512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.217512 (E_RNA) where: Base-Base interactions energy: -172.926 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.045 local terms energy: -90.246454 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -252.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273708 (E_RNA) where: Base-Base interactions energy: -172.091 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.594 local terms energy: -79.589307 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -247.293226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.293226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.293226 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.126 local terms energy: -84.500347 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -217.614402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.614402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.614402 (E_RNA) where: Base-Base interactions energy: -132.712 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.025 local terms energy: -84.877245 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -167.587273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.587273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.587273 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -48.958 Base-Backbone interact. energy: 0.293 local terms energy: -68.086993 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -11.375 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -114.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.489635 (E_RNA) where: Base-Base interactions energy: -56.677 where: short stacking energy: -37.865 Base-Backbone interact. energy: 0.131 local terms energy: -57.943166 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -1.555 tors. eta vs tors. theta energy: -8.547 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -107.241435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.241435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.241435 (E_RNA) where: Base-Base interactions energy: -70.128 where: short stacking energy: -24.169 Base-Backbone interact. energy: 0.447 local terms energy: -37.560208 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -91.530864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.530864 (E_RNA) where: Base-Base interactions energy: -27.685 where: short stacking energy: -24.140 Base-Backbone interact. energy: -0.224 local terms energy: -63.622541 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -91.032938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.032938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.032938 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.174 local terms energy: -52.775454 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -278.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290286 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.027 local terms energy: -95.932723 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.233 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -267.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.485761 (E_RNA) where: Base-Base interactions energy: -174.945 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.043 local terms energy: -92.497224 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -26.049 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -248.320303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.320303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320303 (E_RNA) where: Base-Base interactions energy: -164.040 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.174 local terms energy: -84.106489 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -242.204981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.204981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.204981 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.046 local terms energy: -91.514850 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -17.510 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -221.268778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.268778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.268778 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.139 local terms energy: -82.506681 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -155.106967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.106967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.106967 (E_RNA) where: Base-Base interactions energy: -89.323 where: short stacking energy: -42.096 Base-Backbone interact. energy: -0.050 local terms energy: -65.734030 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -117.110764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.110764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.110764 (E_RNA) where: Base-Base interactions energy: -59.270 where: short stacking energy: -42.306 Base-Backbone interact. energy: -0.141 local terms energy: -57.699936 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -6.853 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -99.528345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.528345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.528345 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.108 local terms energy: -61.018649 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -93.320144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.320144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.320144 (E_RNA) where: Base-Base interactions energy: -38.288 where: short stacking energy: -23.893 Base-Backbone interact. energy: -0.278 local terms energy: -54.753760 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -97.833695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.833695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.833695 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -41.449 Base-Backbone interact. energy: 0.298 local terms energy: -56.682206 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -5.401 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -266.900161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.900161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.900161 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.034 local terms energy: -91.116330 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -264.453936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.453936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.453936 (E_RNA) where: Base-Base interactions energy: -176.939 where: short stacking energy: -88.721 Base-Backbone interact. energy: 0.711 local terms energy: -88.226546 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -25.129 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -255.045547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.045547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.045547 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -79.449 Base-Backbone interact. energy: 1.298 local terms energy: -84.419701 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -17.033 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -236.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809180 (E_RNA) where: Base-Base interactions energy: -155.156 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.052 local terms energy: -81.600879 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -224.610358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.610358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610358 (E_RNA) where: Base-Base interactions energy: -141.039 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.003 local terms energy: -83.567980 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -161.219843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219843 (E_RNA) where: Base-Base interactions energy: -92.153 where: short stacking energy: -46.792 Base-Backbone interact. energy: 2.502 local terms energy: -71.569203 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -109.243247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.243247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.243247 (E_RNA) where: Base-Base interactions energy: -51.033 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.281 local terms energy: -57.929395 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -93.098947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.098947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.098947 (E_RNA) where: Base-Base interactions energy: -27.180 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.101 local terms energy: -65.817902 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -103.698043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698043 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -20.754 Base-Backbone interact. energy: -1.059 local terms energy: -60.624173 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -92.944968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.944968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.944968 (E_RNA) where: Base-Base interactions energy: -33.873 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.109 local terms energy: -58.962950 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -4.396 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -264.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.689207 (E_RNA) where: Base-Base interactions energy: -171.894 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.038 local terms energy: -92.756702 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -20.860 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -267.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.823677 (E_RNA) where: Base-Base interactions energy: -179.652 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.009 local terms energy: -88.162424 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -26.368 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -251.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.537618 (E_RNA) where: Base-Base interactions energy: -169.020 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.060 local terms energy: -82.458444 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -241.688930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.688930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.688930 (E_RNA) where: Base-Base interactions energy: -158.361 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.026 local terms energy: -83.302172 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -20.887 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: 354 Temperature: 1.100000 Total energy: -210.219499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219499 (E_RNA) where: Base-Base interactions energy: -129.481 where: short stacking energy: -68.726 Base-Backbone interact. energy: -0.042 local terms energy: -80.696181 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -19.992 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -174.395297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395297 (E_RNA) where: Base-Base interactions energy: -101.010 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.009 local terms energy: -73.376279 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -116.377142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.377142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.377142 (E_RNA) where: Base-Base interactions energy: -49.215 where: short stacking energy: -31.544 Base-Backbone interact. energy: 0.945 local terms energy: -68.107217 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -97.766472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.766472 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.372 local terms energy: -56.576764 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -9.964 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -90.286699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.286699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.286699 (E_RNA) where: Base-Base interactions energy: -34.152 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.308 local terms energy: -55.826309 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -86.052792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.052792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.052792 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -20.825 Base-Backbone interact. energy: 0.062 local terms energy: -53.178470 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -266.584403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.584403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.584403 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -79.695 Base-Backbone interact. energy: -0.546 local terms energy: -86.095682 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -264.939893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939893 (E_RNA) where: Base-Base interactions energy: -171.767 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.005 local terms energy: -93.168615 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -253.729512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729512 (E_RNA) where: Base-Base interactions energy: -169.093 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.146 local terms energy: -84.491329 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -243.762185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.762185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.762185 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.019 local terms energy: -84.073182 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -17.948 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -203.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962757 (E_RNA) where: Base-Base interactions energy: -129.969 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.008 local terms energy: -73.985668 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -160.213382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213382 (E_RNA) where: Base-Base interactions energy: -87.058 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.095 local terms energy: -73.059650 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -107.201673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201673 (E_RNA) where: Base-Base interactions energy: -45.805 where: short stacking energy: -25.407 Base-Backbone interact. energy: -1.020 local terms energy: -60.376988 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -101.717376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717376 (E_RNA) where: Base-Base interactions energy: -43.769 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.268 local terms energy: -57.680314 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -10.389 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -98.553553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.553553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.553553 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -31.964 Base-Backbone interact. energy: 0.811 local terms energy: -65.001237 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -92.857586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857586 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.074 local terms energy: -54.780269 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -260.576473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.576473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.576473 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.419 local terms energy: -95.570821 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -268.035255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.035255 (E_RNA) where: Base-Base interactions energy: -175.780 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.515 local terms energy: -91.740677 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -15.628 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -264.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.531770 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.002 local terms energy: -89.008834 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -254.646194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.646194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.646194 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.008 local terms energy: -89.414921 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -20.612 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -196.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.925713 (E_RNA) where: Base-Base interactions energy: -116.830 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.622 local terms energy: -79.474395 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -143.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.132019 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.206 local terms energy: -60.215490 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -7.771 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -96.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.743784 (E_RNA) where: Base-Base interactions energy: -38.447 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.340 local terms energy: -57.956983 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -92.470459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.470459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.470459 (E_RNA) where: Base-Base interactions energy: -33.548 where: short stacking energy: -30.258 Base-Backbone interact. energy: -0.248 local terms energy: -58.675151 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -94.455111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.455111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.455111 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.136 local terms energy: -62.658595 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -96.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.619883 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -32.608 Base-Backbone interact. energy: 0.538 local terms energy: -55.964086 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -264.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791507 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.087 local terms energy: -94.231206 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -266.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.283990 (E_RNA) where: Base-Base interactions energy: -180.499 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.031 local terms energy: -85.754213 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -256.554159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.554159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.554159 (E_RNA) where: Base-Base interactions energy: -165.707 where: short stacking energy: -73.158 Base-Backbone interact. energy: -0.317 local terms energy: -90.529735 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -25.275 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -247.920634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.920634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.920634 (E_RNA) where: Base-Base interactions energy: -158.845 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.247 local terms energy: -88.828212 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -195.412560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.412560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412560 (E_RNA) where: Base-Base interactions energy: -122.735 where: short stacking energy: -64.085 Base-Backbone interact. energy: -0.517 local terms energy: -72.159980 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -102.602567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.602567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602567 (E_RNA) where: Base-Base interactions energy: -38.957 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.159 local terms energy: -63.485776 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -2.670 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -142.200671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.200671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.200671 (E_RNA) where: Base-Base interactions energy: -75.761 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.724 local terms energy: -65.715370 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -99.856941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.856941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856941 (E_RNA) where: Base-Base interactions energy: -36.160 where: short stacking energy: -37.508 Base-Backbone interact. energy: -0.330 local terms energy: -63.366658 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -86.083368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.083368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.083368 (E_RNA) where: Base-Base interactions energy: -36.168 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.351 local terms energy: -49.564320 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -12.220 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -88.718169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.718169 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.131 local terms energy: -48.337696 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -269.601207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.601207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.601207 (E_RNA) where: Base-Base interactions energy: -172.532 where: short stacking energy: -82.132 Base-Backbone interact. energy: -0.000 local terms energy: -97.068937 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -267.665870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.665870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665870 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.010 local terms energy: -95.626941 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -27.229 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -249.679222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.679222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.679222 (E_RNA) where: Base-Base interactions energy: -166.019 where: short stacking energy: -77.793 Base-Backbone interact. energy: 0.185 local terms energy: -83.844937 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -20.122 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -251.116864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.116864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.116864 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.096 local terms energy: -92.136737 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -195.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.449128 (E_RNA) where: Base-Base interactions energy: -115.197 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.017 local terms energy: -80.235352 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -18.853 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -120.591617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.591617 (E_RNA) where: Base-Base interactions energy: -60.091 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.083 local terms energy: -60.418112 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -147.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.443127 (E_RNA) where: Base-Base interactions energy: -78.009 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.186 local terms energy: -69.248256 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -94.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963964 (E_RNA) where: Base-Base interactions energy: -34.509 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.063 local terms energy: -60.391711 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -110.895538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.895538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.895538 (E_RNA) where: Base-Base interactions energy: -51.107 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.275 local terms energy: -59.513363 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -86.819879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.819879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.819879 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -29.428 Base-Backbone interact. energy: -0.288 local terms energy: -53.465137 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -277.646478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646478 (E_RNA) where: Base-Base interactions energy: -183.181 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.096 local terms energy: -94.369904 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -27.821 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -268.711369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.711369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.711369 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.009 local terms energy: -88.969679 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -28.292 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -253.669069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.669069 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.011 local terms energy: -85.670554 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -254.724096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.724096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.724096 (E_RNA) where: Base-Base interactions energy: -174.851 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.302 local terms energy: -79.571405 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -199.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546126 (E_RNA) where: Base-Base interactions energy: -124.325 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.426 local terms energy: -74.795226 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -144.155550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.155550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.155550 (E_RNA) where: Base-Base interactions energy: -72.947 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.012 local terms energy: -71.196446 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -105.323641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323641 (E_RNA) where: Base-Base interactions energy: -38.768 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.814 local terms energy: -65.741711 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -6.832 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -106.331974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.331974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331974 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.086 local terms energy: -68.566587 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -104.521549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.521549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.521549 (E_RNA) where: Base-Base interactions energy: -38.958 where: short stacking energy: -36.354 Base-Backbone interact. energy: 0.833 local terms energy: -66.396922 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -4.806 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -90.911939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.911939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.911939 (E_RNA) where: Base-Base interactions energy: -27.899 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.883 local terms energy: -62.130129 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -271.737037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.737037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.737037 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.002 local terms energy: -85.530470 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -265.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.347971 (E_RNA) where: Base-Base interactions energy: -173.655 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.019 local terms energy: -91.673277 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -254.836339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.836339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.836339 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.119 local terms energy: -85.330714 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -245.562773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.562773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.562773 (E_RNA) where: Base-Base interactions energy: -160.947 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.012 local terms energy: -84.603725 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.203 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -181.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.279128 (E_RNA) where: Base-Base interactions energy: -109.328 where: short stacking energy: -57.083 Base-Backbone interact. energy: -0.128 local terms energy: -71.823305 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -17.600 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -192.717268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.717268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.717268 (E_RNA) where: Base-Base interactions energy: -122.257 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.280 local terms energy: -70.180168 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -14.466 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -108.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.336595 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -46.875 Base-Backbone interact. energy: -0.035 local terms energy: -58.933694 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -96.862859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.862859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.862859 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -25.524 Base-Backbone interact. energy: -0.012 local terms energy: -60.723525 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -88.179463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.179463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.179463 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -33.548 Base-Backbone interact. energy: 0.734 local terms energy: -53.838819 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -3.847 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: 360 Temperature: 1.350000 Total energy: -82.590827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.590827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.590827 (E_RNA) where: Base-Base interactions energy: -27.639 where: short stacking energy: -26.194 Base-Backbone interact. energy: 0.320 local terms energy: -55.272425 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -1.910 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -274.367190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367190 (E_RNA) where: Base-Base interactions energy: -177.534 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.000 local terms energy: -96.832948 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.574 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -267.096089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.096089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096089 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.003 local terms energy: -95.121643 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.823 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -256.460817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.460817 (E_RNA) where: Base-Base interactions energy: -165.699 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.113 local terms energy: -90.649376 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -26.277 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -246.439055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.439055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.439055 (E_RNA) where: Base-Base interactions energy: -161.063 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.058 local terms energy: -85.318702 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -14.014 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -198.815278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.815278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.815278 (E_RNA) where: Base-Base interactions energy: -125.006 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.044 local terms energy: -73.765602 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -16.186 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -177.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.612720 (E_RNA) where: Base-Base interactions energy: -110.414 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.038 local terms energy: -67.161116 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -100.352694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.352694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352694 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -28.655 Base-Backbone interact. energy: -0.029 local terms energy: -64.000315 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -108.075233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.075233 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -22.346 Base-Backbone interact. energy: 0.915 local terms energy: -45.763461 where: bonds (distance) C4'-P energy: -4.608 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -90.630508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630508 (E_RNA) where: Base-Base interactions energy: -41.083 where: short stacking energy: -22.442 Base-Backbone interact. energy: 0.617 local terms energy: -50.163677 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -87.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.188192 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -21.522 Base-Backbone interact. energy: -1.209 local terms energy: -56.550671 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -277.950322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.950322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950322 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.002 local terms energy: -98.004713 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -265.994728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.994728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.994728 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.003 local terms energy: -87.755553 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -256.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136908 (E_RNA) where: Base-Base interactions energy: -167.865 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.075 local terms energy: -88.196652 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -262.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.349808 (E_RNA) where: Base-Base interactions energy: -170.532 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.031 local terms energy: -91.787222 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -26.776 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -200.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.538133 (E_RNA) where: Base-Base interactions energy: -126.638 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.020 local terms energy: -73.880213 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -153.735239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.735239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.735239 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.278 local terms energy: -66.930976 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -107.879524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879524 (E_RNA) where: Base-Base interactions energy: -44.491 where: short stacking energy: -42.991 Base-Backbone interact. energy: -0.377 local terms energy: -63.012296 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -103.051416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.051416 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -36.054 Base-Backbone interact. energy: -0.116 local terms energy: -64.914975 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -93.228136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228136 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -25.154 Base-Backbone interact. energy: 0.103 local terms energy: -62.458726 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -9.689 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -84.162953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162953 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.089 local terms energy: -48.522037 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -3.348 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -271.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.229240 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.039 local terms energy: -96.214810 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -268.241781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.241781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.241781 (E_RNA) where: Base-Base interactions energy: -177.074 where: short stacking energy: -77.519 Base-Backbone interact. energy: -0.232 local terms energy: -90.935914 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -23.864 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -255.024182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.024182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.024182 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -81.522 Base-Backbone interact. energy: -0.025 local terms energy: -87.275795 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -254.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.504345 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.105 local terms energy: -85.071457 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -188.158872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158872 (E_RNA) where: Base-Base interactions energy: -113.048 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.031 local terms energy: -75.079995 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -178.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.858206 (E_RNA) where: Base-Base interactions energy: -114.022 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.041 local terms energy: -64.795131 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -107.996151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996151 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.106 local terms energy: -59.939788 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -9.888 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -88.141279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.141279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.141279 (E_RNA) where: Base-Base interactions energy: -29.767 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.189 local terms energy: -58.185229 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -95.259537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.259537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.259537 (E_RNA) where: Base-Base interactions energy: -42.030 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.380 local terms energy: -52.850291 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -6.588 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -85.243583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.243583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.243583 (E_RNA) where: Base-Base interactions energy: -21.523 where: short stacking energy: -21.823 Base-Backbone interact. energy: -0.022 local terms energy: -63.698829 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -265.374136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.374136 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -71.132 Base-Backbone interact. energy: -0.036 local terms energy: -95.252082 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -261.221672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221672 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.491 local terms energy: -85.157513 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -245.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.853202 (E_RNA) where: Base-Base interactions energy: -171.212 where: short stacking energy: -62.231 Base-Backbone interact. energy: 0.612 local terms energy: -75.252488 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -15.352 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -263.292428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.292428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.292428 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -84.245 Base-Backbone interact. energy: -0.280 local terms energy: -95.525812 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -197.741411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.741411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.741411 (E_RNA) where: Base-Base interactions energy: -121.119 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.002 local terms energy: -76.620916 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -189.418209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.418209 (E_RNA) where: Base-Base interactions energy: -114.968 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.054 local terms energy: -74.396529 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -129.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.000403 (E_RNA) where: Base-Base interactions energy: -54.940 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.022 local terms energy: -74.038367 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -91.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.701564 (E_RNA) where: Base-Base interactions energy: -25.824 where: short stacking energy: -21.226 Base-Backbone interact. energy: -0.309 local terms energy: -65.567874 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -14.504 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -129.366562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.366562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.366562 (E_RNA) where: Base-Base interactions energy: -61.411 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.517 local terms energy: -67.437794 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -3.773 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: 364 Temperature: 1.350000 Total energy: -95.620531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620531 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -36.294 Base-Backbone interact. energy: -0.245 local terms energy: -55.070620 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -7.092 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -263.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.120828 (E_RNA) where: Base-Base interactions energy: -174.507 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.009 local terms energy: -88.605044 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -24.728 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -266.420104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.420104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.420104 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.095 local terms energy: -88.487813 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -243.321588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.321588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.321588 (E_RNA) where: Base-Base interactions energy: -164.175 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.081 local terms energy: -79.065319 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -259.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.139145 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.003 local terms energy: -88.049052 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -177.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.470006 (E_RNA) where: Base-Base interactions energy: -103.652 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.118 local terms energy: -73.700050 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -184.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.095102 (E_RNA) where: Base-Base interactions energy: -109.259 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.079 local terms energy: -74.756972 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -14.182 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -106.080914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.080914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.080914 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.355 local terms energy: -62.280678 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -103.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.178608 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -22.734 Base-Backbone interact. energy: -0.287 local terms energy: -58.243348 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -3.452 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -91.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.948739 (E_RNA) where: Base-Base interactions energy: -39.257 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.387 local terms energy: -52.304880 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -3.287 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -79.976456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.976456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.976456 (E_RNA) where: Base-Base interactions energy: -23.108 where: short stacking energy: -23.108 Base-Backbone interact. energy: -0.275 local terms energy: -56.593627 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -273.811173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811173 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.003 local terms energy: -94.213964 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.853 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -257.229285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.229285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.229285 (E_RNA) where: Base-Base interactions energy: -171.531 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.001 local terms energy: -85.697042 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -258.087195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.087195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.087195 (E_RNA) where: Base-Base interactions energy: -180.344 where: short stacking energy: -89.922 Base-Backbone interact. energy: 0.867 local terms energy: -78.610900 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -247.623090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.623090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.623090 (E_RNA) where: Base-Base interactions energy: -163.294 where: short stacking energy: -72.913 Base-Backbone interact. energy: -0.079 local terms energy: -84.250044 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -21.273 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -166.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.610452 (E_RNA) where: Base-Base interactions energy: -99.775 where: short stacking energy: -50.599 Base-Backbone interact. energy: 0.854 local terms energy: -67.689999 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -8.114 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -156.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.046956 (E_RNA) where: Base-Base interactions energy: -93.322 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.156 local terms energy: -62.569256 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -5.031 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -139.825183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.825183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.825183 (E_RNA) where: Base-Base interactions energy: -85.838 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.124 local terms energy: -53.863528 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -4.936 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -99.025507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.025507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.025507 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.100 local terms energy: -58.380224 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -93.388623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.388623 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -28.566 Base-Backbone interact. energy: 0.250 local terms energy: -50.997209 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -101.573443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.573443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.573443 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.487 local terms energy: -53.908325 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -266.337459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.337459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.337459 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.002 local terms energy: -90.648522 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -263.172811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.172811 (E_RNA) where: Base-Base interactions energy: -166.154 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.003 local terms energy: -97.015321 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -261.646407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.646407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.646407 (E_RNA) where: Base-Base interactions energy: -167.522 where: short stacking energy: -86.064 Base-Backbone interact. energy: 1.363 local terms energy: -95.486916 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -25.582 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -150.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.600454 (E_RNA) where: Base-Base interactions energy: -81.498 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.702 local terms energy: -68.400269 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.616 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -242.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.674556 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.230 local terms energy: -75.572713 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -160.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.811568 (E_RNA) where: Base-Base interactions energy: -104.535 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.383 local terms energy: -55.893276 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -128.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.632312 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.169 local terms energy: -63.045860 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -9.394 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -97.102354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.102354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.102354 (E_RNA) where: Base-Base interactions energy: -34.586 where: short stacking energy: -34.586 Base-Backbone interact. energy: -0.102 local terms energy: -62.414588 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -95.694294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.694294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694294 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -22.321 Base-Backbone interact. energy: -0.236 local terms energy: -57.936511 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.429 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -90.054167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.054167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.054167 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -27.885 Base-Backbone interact. energy: 1.139 local terms energy: -50.323212 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.159 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -274.936178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.936178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.936178 (E_RNA) where: Base-Base interactions energy: -182.951 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.001 local terms energy: -91.984415 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -272.818737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.818737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.818737 (E_RNA) where: Base-Base interactions energy: -180.988 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.003 local terms energy: -91.826881 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -264.836975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836975 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.054 local terms energy: -91.711316 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -172.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.931229 (E_RNA) where: Base-Base interactions energy: -95.052 where: short stacking energy: -53.675 Base-Backbone interact. energy: -1.196 local terms energy: -76.683663 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -15.078 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -243.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.233294 (E_RNA) where: Base-Base interactions energy: -152.818 where: short stacking energy: -71.300 Base-Backbone interact. energy: -1.356 local terms energy: -89.059843 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.980 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -172.073993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.073993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.073993 (E_RNA) where: Base-Base interactions energy: -102.749 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.114 local terms energy: -69.211151 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -141.060805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.060805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.060805 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.045 local terms energy: -72.098203 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -103.120087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.120087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.120087 (E_RNA) where: Base-Base interactions energy: -36.527 where: short stacking energy: -36.527 Base-Backbone interact. energy: -0.066 local terms energy: -66.526722 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -113.669737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.669737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.669737 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.104 local terms energy: -57.383309 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -7.251 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -79.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882455 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.219 local terms energy: -46.354031 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -1.620 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -265.142540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.142540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.142540 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.320 local terms energy: -93.899471 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.560 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -268.064236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.064236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.064236 (E_RNA) where: Base-Base interactions energy: -175.466 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.001 local terms energy: -92.596876 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -249.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562045 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.001 local terms energy: -73.067145 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -249.945459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.945459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.945459 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.000 local terms energy: -87.608970 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -26.404 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -176.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.467759 (E_RNA) where: Base-Base interactions energy: -104.373 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.466 local terms energy: -71.628689 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -195.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.654079 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.162 local terms energy: -68.321953 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -15.217 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -131.300737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.300737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.300737 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.108 local terms energy: -61.792236 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -8.039 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -103.381806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381806 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.132 local terms energy: -68.367004 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -4.739 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: 369 Temperature: 1.300000 Total energy: -87.240600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.240600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.240600 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -26.377 Base-Backbone interact. energy: 0.068 local terms energy: -53.931008 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -93.766691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766691 (E_RNA) where: Base-Base interactions energy: -48.224 where: short stacking energy: -29.949 Base-Backbone interact. energy: -0.295 local terms energy: -45.247466 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -269.608264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.608264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.608264 (E_RNA) where: Base-Base interactions energy: -173.968 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.125 local terms energy: -95.514963 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -254.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190961 (E_RNA) where: Base-Base interactions energy: -161.210 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.005 local terms energy: -92.976480 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -249.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.690501 (E_RNA) where: Base-Base interactions energy: -162.071 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.355 local terms energy: -87.265145 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.471 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -253.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.292549 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -81.032 Base-Backbone interact. energy: 0.705 local terms energy: -87.998887 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -25.650 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -169.926238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.926238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.926238 (E_RNA) where: Base-Base interactions energy: -99.671 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.625 local terms energy: -69.630440 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -193.721938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.721938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.721938 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.061 local terms energy: -75.787706 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -100.611478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.611478 (E_RNA) where: Base-Base interactions energy: -29.693 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.217 local terms energy: -70.700630 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.642 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -91.330073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330073 (E_RNA) where: Base-Base interactions energy: -33.458 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.446 local terms energy: -57.426608 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -11.412 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -90.718749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.718749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.718749 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.105 local terms energy: -51.620326 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -2.192 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: 370 Temperature: 1.350000 Total energy: -85.837234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.837234 (E_RNA) where: Base-Base interactions energy: -26.549 where: short stacking energy: -19.633 Base-Backbone interact. energy: -0.113 local terms energy: -59.175572 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -275.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.988309 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.001 local terms energy: -96.065824 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -268.536285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.536285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.536285 (E_RNA) where: Base-Base interactions energy: -174.723 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.011 local terms energy: -93.802919 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -251.116505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.116505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.116505 (E_RNA) where: Base-Base interactions energy: -155.920 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.003 local terms energy: -95.193503 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -252.374225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374225 (E_RNA) where: Base-Base interactions energy: -169.482 where: short stacking energy: -75.897 Base-Backbone interact. energy: 0.521 local terms energy: -83.413175 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.322 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -197.617580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.617580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.617580 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.408 local terms energy: -83.724129 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -198.697188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697188 (E_RNA) where: Base-Base interactions energy: -128.621 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.003 local terms energy: -70.073737 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -6.847 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -102.857002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.857002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.857002 (E_RNA) where: Base-Base interactions energy: -44.496 where: short stacking energy: -26.370 Base-Backbone interact. energy: 0.200 local terms energy: -58.560513 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -103.602108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602108 (E_RNA) where: Base-Base interactions energy: -35.529 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.252 local terms energy: -67.820778 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -106.054625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.054625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.054625 (E_RNA) where: Base-Base interactions energy: -57.828 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.522 local terms energy: -47.704759 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -80.359305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.359305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.359305 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -20.282 Base-Backbone interact. energy: -0.137 local terms energy: -46.843020 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -268.606385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606385 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -82.088 Base-Backbone interact. energy: 0.394 local terms energy: -94.223069 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -269.217372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.217372 (E_RNA) where: Base-Base interactions energy: -174.847 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.001 local terms energy: -94.369187 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -265.508333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508333 (E_RNA) where: Base-Base interactions energy: -176.099 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.013 local terms energy: -89.396626 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -260.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.355634 (E_RNA) where: Base-Base interactions energy: -167.123 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.000 local terms energy: -93.232110 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -13.796 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -243.852612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.852612 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.125 local terms energy: -76.441188 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -170.072429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.072429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.072429 (E_RNA) where: Base-Base interactions energy: -100.381 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.024 local terms energy: -69.666883 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -95.873398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.873398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.873398 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -34.230 Base-Backbone interact. energy: -0.484 local terms energy: -56.919221 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -97.341390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.341390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.341390 (E_RNA) where: Base-Base interactions energy: -46.804 where: short stacking energy: -31.603 Base-Backbone interact. energy: -0.237 local terms energy: -50.301246 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -100.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276644 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -41.130 Base-Backbone interact. energy: 1.591 local terms energy: -53.765951 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -80.149012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.149012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.149012 (E_RNA) where: Base-Base interactions energy: -27.737 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.207 local terms energy: -52.205328 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -10.479 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -266.528624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.528624 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.095 local terms energy: -91.917464 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -261.207318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.207318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.207318 (E_RNA) where: Base-Base interactions energy: -172.781 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.008 local terms energy: -88.418454 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -23.882 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -255.724718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.724718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724718 (E_RNA) where: Base-Base interactions energy: -165.485 where: short stacking energy: -80.488 Base-Backbone interact. energy: -0.001 local terms energy: -90.238329 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -255.357046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.357046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357046 (E_RNA) where: Base-Base interactions energy: -171.755 where: short stacking energy: -79.251 Base-Backbone interact. energy: -0.089 local terms energy: -83.513203 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -258.074580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.074580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.074580 (E_RNA) where: Base-Base interactions energy: -169.648 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.013 local terms energy: -88.413379 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -116.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.773489 (E_RNA) where: Base-Base interactions energy: -52.118 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.116 local terms energy: -64.539526 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -107.109380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109380 (E_RNA) where: Base-Base interactions energy: -39.051 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.124 local terms energy: -67.934831 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -104.358287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358287 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.384 local terms energy: -58.651693 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -3.990 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -112.760760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.760760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.760760 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -32.938 Base-Backbone interact. energy: 0.187 local terms energy: -65.095442 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -84.663870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.663870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.663870 (E_RNA) where: Base-Base interactions energy: -28.156 where: short stacking energy: -17.717 Base-Backbone interact. energy: -0.091 local terms energy: -56.416397 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -260.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.938342 (E_RNA) where: Base-Base interactions energy: -163.478 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.391 local terms energy: -97.070072 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -23.178 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -261.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.978407 (E_RNA) where: Base-Base interactions energy: -176.256 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.011 local terms energy: -85.711299 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -260.033975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.033975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.033975 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -71.880 Base-Backbone interact. energy: -0.004 local terms energy: -87.997695 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -248.740551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.740551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.740551 (E_RNA) where: Base-Base interactions energy: -162.505 where: short stacking energy: -81.367 Base-Backbone interact. energy: 0.202 local terms energy: -86.437494 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -244.401683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.401683 (E_RNA) where: Base-Base interactions energy: -166.429 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.063 local terms energy: -77.910115 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -26.178 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -107.433509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.433509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.433509 (E_RNA) where: Base-Base interactions energy: -42.789 where: short stacking energy: -38.784 Base-Backbone interact. energy: -1.089 local terms energy: -63.554853 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -145.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.875840 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.020 local terms energy: -73.364733 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -99.096325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096325 (E_RNA) where: Base-Base interactions energy: -55.141 where: short stacking energy: -35.755 Base-Backbone interact. energy: 1.049 local terms energy: -45.004465 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -99.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.288140 (E_RNA) where: Base-Base interactions energy: -43.111 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.971 local terms energy: -55.206482 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.372 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -93.282024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282024 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.103 local terms energy: -57.756497 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -257.639340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.639340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639340 (E_RNA) where: Base-Base interactions energy: -165.431 where: short stacking energy: -76.897 Base-Backbone interact. energy: 0.008 local terms energy: -92.215989 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.273 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -264.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.656115 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.004 local terms energy: -89.819888 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -250.952879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.952879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.952879 (E_RNA) where: Base-Base interactions energy: -168.392 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.205 local terms energy: -82.356230 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -249.710285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.710285 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.051 local terms energy: -85.393686 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -252.366569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.366569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.366569 (E_RNA) where: Base-Base interactions energy: -166.590 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.180 local terms energy: -85.595973 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -131.201375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.201375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.201375 (E_RNA) where: Base-Base interactions energy: -84.255 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.183 local terms energy: -46.762969 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -99.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262183 (E_RNA) where: Base-Base interactions energy: -35.946 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.765 local terms energy: -62.551233 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -93.660849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.660849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.660849 (E_RNA) where: Base-Base interactions energy: -38.064 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.317 local terms energy: -55.280373 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -7.163 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -97.394659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.394659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.394659 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.121 local terms energy: -50.480077 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -96.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.600814 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.031 local terms energy: -57.727659 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -265.302455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.302455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.302455 (E_RNA) where: Base-Base interactions energy: -165.906 where: short stacking energy: -77.993 Base-Backbone interact. energy: 0.020 local terms energy: -99.416728 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -259.758548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.758548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.758548 (E_RNA) where: Base-Base interactions energy: -172.820 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.208 local terms energy: -86.731001 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.285 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: 376 Temperature: 1.000000 Total energy: -262.050669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050669 (E_RNA) where: Base-Base interactions energy: -167.740 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.067 local terms energy: -94.243591 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -238.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.611234 (E_RNA) where: Base-Base interactions energy: -157.217 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.133 local terms energy: -81.261090 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -16.640 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -254.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444542 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.012 local terms energy: -88.896247 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -122.198416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.198416 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.012 local terms energy: -75.460146 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -122.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.464768 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.475 local terms energy: -59.100423 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -102.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062470 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.046 local terms energy: -64.211539 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -85.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.882231 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -32.969 Base-Backbone interact. energy: 0.036 local terms energy: -51.680416 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -8.458 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -91.282002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282002 (E_RNA) where: Base-Base interactions energy: -33.509 where: short stacking energy: -25.980 Base-Backbone interact. energy: -1.001 local terms energy: -56.771854 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -270.537764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.537764 (E_RNA) where: Base-Base interactions energy: -176.313 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.002 local terms energy: -94.223271 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.264 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -270.063514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063514 (E_RNA) where: Base-Base interactions energy: -175.087 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.007 local terms energy: -94.970031 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -262.304800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.304800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.304800 (E_RNA) where: Base-Base interactions energy: -170.752 where: short stacking energy: -84.413 Base-Backbone interact. energy: 0.119 local terms energy: -91.671700 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -24.988 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -252.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.616432 (E_RNA) where: Base-Base interactions energy: -165.707 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.027 local terms energy: -86.882026 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -245.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.720130 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.466 local terms energy: -84.025757 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -20.354 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -129.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.224193 (E_RNA) where: Base-Base interactions energy: -63.260 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.991 local terms energy: -64.972922 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.427 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -110.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832459 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.134 local terms energy: -61.861732 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -89.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896117 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.424 local terms energy: -60.323701 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -95.922101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.922101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.922101 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -26.240 Base-Backbone interact. energy: -1.173 local terms energy: -47.311890 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -3.732 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -80.104980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.104980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.104980 (E_RNA) where: Base-Base interactions energy: -24.837 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.215 local terms energy: -55.053455 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -273.937229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937229 (E_RNA) where: Base-Base interactions energy: -174.820 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.013 local terms energy: -99.103969 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -27.492 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -265.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655422 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.006 local terms energy: -89.769076 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -253.864611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.864611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.864611 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.465 local terms energy: -81.015751 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -19.785 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -261.190513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.190513 (E_RNA) where: Base-Base interactions energy: -167.432 where: short stacking energy: -85.996 Base-Backbone interact. energy: -0.025 local terms energy: -93.733445 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -241.984218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984218 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -70.169 Base-Backbone interact. energy: 0.227 local terms energy: -83.251932 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -21.678 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -136.532551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.532551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532551 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.030 local terms energy: -62.445494 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -115.232471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.232471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.232471 (E_RNA) where: Base-Base interactions energy: -44.490 where: short stacking energy: -44.049 Base-Backbone interact. energy: -0.044 local terms energy: -70.697704 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -6.998 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -92.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.254574 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.204 local terms energy: -60.108803 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -4.505 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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -96.748600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.748600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.748600 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.560 local terms energy: -53.767950 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -105.313154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313154 (E_RNA) where: Base-Base interactions energy: -51.215 where: short stacking energy: -25.133 Base-Backbone interact. energy: -0.939 local terms energy: -53.158632 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -274.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.993002 (E_RNA) where: Base-Base interactions energy: -182.893 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.003 local terms energy: -92.097489 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -268.266158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.266158 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.133 local terms energy: -85.510183 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -262.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.772369 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.092 local terms energy: -94.100254 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -256.315335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.315335 (E_RNA) where: Base-Base interactions energy: -169.092 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.072 local terms energy: -87.151229 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -22.897 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -251.755084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.755084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.755084 (E_RNA) where: Base-Base interactions energy: -165.066 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.026 local terms energy: -86.662574 where: bonds (distance) C4'-P energy: -7.359 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -25.392 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -106.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803851 (E_RNA) where: Base-Base interactions energy: -37.478 where: short stacking energy: -37.478 Base-Backbone interact. energy: -0.097 local terms energy: -69.229260 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -123.497328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.497328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.497328 (E_RNA) where: Base-Base interactions energy: -56.697 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.060 local terms energy: -66.740076 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -105.376723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.376723 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.414 local terms energy: -53.277620 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -4.157 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -85.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.948578 (E_RNA) where: Base-Base interactions energy: -26.558 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.433 local terms energy: -58.957702 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -90.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493581 (E_RNA) where: Base-Base interactions energy: -31.218 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.387 local terms energy: -58.888791 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -268.838202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.838202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.838202 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.103 local terms energy: -90.794582 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.909 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -265.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145886 (E_RNA) where: Base-Base interactions energy: -173.663 where: short stacking energy: -80.056 Base-Backbone interact. energy: 0.907 local terms energy: -92.390410 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -258.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.443409 (E_RNA) where: Base-Base interactions energy: -172.825 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.015 local terms energy: -85.603869 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -252.159199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.159199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.159199 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.856 local terms energy: -80.869213 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -259.330375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.330375 (E_RNA) where: Base-Base interactions energy: -169.408 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.059 local terms energy: -89.863141 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -112.350158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.350158 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.054 local terms energy: -68.476245 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -122.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.088426 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.137 local terms energy: -66.343836 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -102.776589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.776589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.776589 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.106 local terms energy: -59.870617 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -5.115 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -108.535308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535308 (E_RNA) where: Base-Base interactions energy: -43.096 where: short stacking energy: -28.521 Base-Backbone interact. energy: 2.427 local terms energy: -67.865973 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -88.168462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.168462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.168462 (E_RNA) where: Base-Base interactions energy: -27.626 where: short stacking energy: -23.700 Base-Backbone interact. energy: -0.179 local terms energy: -60.363935 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -270.344414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.344414 (E_RNA) where: Base-Base interactions energy: -175.784 where: short stacking energy: -82.202 Base-Backbone interact. energy: 0.205 local terms energy: -94.765883 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -26.370 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -264.092932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.092932 (E_RNA) where: Base-Base interactions energy: -169.192 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.006 local terms energy: -94.894927 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.909 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: 381 Temperature: 1.000000 Total energy: -260.157237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.157237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.157237 (E_RNA) where: Base-Base interactions energy: -175.545 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.001 local terms energy: -84.610601 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -245.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.487140 (E_RNA) where: Base-Base interactions energy: -160.969 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.231 local terms energy: -84.287084 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.275 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -247.980280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.980280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.980280 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.005 local terms energy: -84.032451 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -121.194767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.194767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.194767 (E_RNA) where: Base-Base interactions energy: -52.183 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.254 local terms energy: -68.757387 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -128.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.903505 (E_RNA) where: Base-Base interactions energy: -69.478 where: short stacking energy: -43.645 Base-Backbone interact. energy: 0.581 local terms energy: -60.005691 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -105.451458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.451458 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -37.526 Base-Backbone interact. energy: 0.350 local terms energy: -55.277836 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -105.705353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.705353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.705353 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.005 local terms energy: -68.282921 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -14.934 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -90.356898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.356898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.356898 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -27.834 Base-Backbone interact. energy: -0.316 local terms energy: -42.724307 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -266.690687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.690687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.690687 (E_RNA) where: Base-Base interactions energy: -168.554 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.001 local terms energy: -98.135188 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -271.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.704207 (E_RNA) where: Base-Base interactions energy: -178.878 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.002 local terms energy: -92.823690 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -265.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.406378 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -88.914 Base-Backbone interact. energy: 0.695 local terms energy: -85.473260 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -252.303736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.303736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.303736 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.028 local terms energy: -94.688271 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -24.334 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -249.097521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.097521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.097521 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.002 local terms energy: -89.200436 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -119.745828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745828 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -47.694 Base-Backbone interact. energy: -0.247 local terms energy: -63.099373 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -97.511682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.511682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.511682 (E_RNA) where: Base-Base interactions energy: -43.447 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.074 local terms energy: -53.990425 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -6.239 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -95.320386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.320386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.320386 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.046 local terms energy: -50.685760 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -106.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.963939 (E_RNA) where: Base-Base interactions energy: -48.562 where: short stacking energy: -39.672 Base-Backbone interact. energy: 0.043 local terms energy: -58.445681 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -92.515311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.515311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.515311 (E_RNA) where: Base-Base interactions energy: -36.968 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.966 local terms energy: -54.580696 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -272.111900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.111900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.111900 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.002 local terms energy: -96.123720 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -266.600457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600457 (E_RNA) where: Base-Base interactions energy: -176.460 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.045 local terms energy: -90.095810 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -22.919 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -255.246313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.246313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.246313 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.042 local terms energy: -82.353847 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -23.185 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -256.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.693116 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.002 local terms energy: -86.519283 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -238.274623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.274623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.274623 (E_RNA) where: Base-Base interactions energy: -149.660 where: short stacking energy: -71.772 Base-Backbone interact. energy: -0.044 local terms energy: -88.570490 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -24.596 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -112.884023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.884023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.884023 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -41.352 Base-Backbone interact. energy: -1.403 local terms energy: -59.651832 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -101.791148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.791148 (E_RNA) where: Base-Base interactions energy: -41.682 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.066 local terms energy: -60.043921 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -97.406403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.406403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.406403 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.231 local terms energy: -61.482274 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -10.796 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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -90.512454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.512454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.512454 (E_RNA) where: Base-Base interactions energy: -36.491 where: short stacking energy: -25.480 Base-Backbone interact. energy: -0.016 local terms energy: -54.005662 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -92.753044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.753044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.753044 (E_RNA) where: Base-Base interactions energy: -38.564 where: short stacking energy: -34.900 Base-Backbone interact. energy: 0.504 local terms energy: -54.693599 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -4.598 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -263.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.209915 (E_RNA) where: Base-Base interactions energy: -171.982 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.001 local terms energy: -91.226613 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -25.185 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -258.641507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.641507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.641507 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.167 local terms energy: -94.973370 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -266.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.059139 (E_RNA) where: Base-Base interactions energy: -172.631 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.023 local terms energy: -93.405081 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.239 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -245.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.981940 (E_RNA) where: Base-Base interactions energy: -163.284 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.013 local terms energy: -82.684877 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -236.341015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341015 (E_RNA) where: Base-Base interactions energy: -157.714 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.160 local terms energy: -78.466285 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -113.817768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.817768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.817768 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -47.318 Base-Backbone interact. energy: -0.079 local terms energy: -66.420896 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -11.871 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -104.433580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.433580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.433580 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -32.413 Base-Backbone interact. energy: -0.559 local terms energy: -63.007789 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -4.633 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -97.094170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.094170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.094170 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -35.066 Base-Backbone interact. energy: 2.603 local terms energy: -58.570375 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -100.727000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.727000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727000 (E_RNA) where: Base-Base interactions energy: -35.264 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.230 local terms energy: -65.232781 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -5.655 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -84.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158397 (E_RNA) where: Base-Base interactions energy: -20.901 where: short stacking energy: -20.901 Base-Backbone interact. energy: 0.223 local terms energy: -63.479931 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -7.787 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -277.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.870373 (E_RNA) where: Base-Base interactions energy: -180.709 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.007 local terms energy: -97.154715 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -268.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.083653 (E_RNA) where: Base-Base interactions energy: -177.773 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.088 local terms energy: -90.222609 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -261.029029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.029029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029029 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.632 local terms energy: -79.901491 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -257.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.094871 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -79.546 Base-Backbone interact. energy: 0.848 local terms energy: -91.414547 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -238.356183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.356183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.356183 (E_RNA) where: Base-Base interactions energy: -155.739 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.079 local terms energy: -82.539034 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -20.951 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -102.787888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.787888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.787888 (E_RNA) where: Base-Base interactions energy: -39.637 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.307 local terms energy: -62.844491 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -121.138210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.138210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138210 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -51.816 Base-Backbone interact. energy: 0.585 local terms energy: -69.907503 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -106.595853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.595853 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.068 local terms energy: -67.950514 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -100.088557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.088557 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.263 local terms energy: -50.389288 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -94.629044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.629044 (E_RNA) where: Base-Base interactions energy: -30.807 where: short stacking energy: -30.603 Base-Backbone interact. energy: -0.058 local terms energy: -63.764114 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -265.742337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.742337 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.078 local terms energy: -92.954624 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -267.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.573533 (E_RNA) where: Base-Base interactions energy: -171.982 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.004 local terms energy: -95.587115 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -258.729007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729007 (E_RNA) where: Base-Base interactions energy: -173.038 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.092 local terms energy: -85.599070 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -251.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.244684 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.072 local terms energy: -87.189883 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -242.396831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.396831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.396831 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.097 local terms energy: -87.813454 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -110.747159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.747159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747159 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.154 local terms energy: -66.256244 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -107.738355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738355 (E_RNA) where: Base-Base interactions energy: -40.022 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.038 local terms energy: -67.677944 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -102.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.186491 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -39.306 Base-Backbone interact. energy: 2.215 local terms energy: -59.968702 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -86.607947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.607947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.607947 (E_RNA) where: Base-Base interactions energy: -28.707 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.134 local terms energy: -57.767236 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -93.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.024757 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -22.308 Base-Backbone interact. energy: -0.151 local terms energy: -55.972756 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -266.385363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.385363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.385363 (E_RNA) where: Base-Base interactions energy: -174.388 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.071 local terms energy: -91.927340 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -266.656231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.656231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.656231 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.034 local terms energy: -90.493747 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -265.777382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.777382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.777382 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.002 local terms energy: -87.221606 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -247.371579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371579 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.074 local terms energy: -95.434007 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.801 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -243.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.158270 (E_RNA) where: Base-Base interactions energy: -162.508 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.072 local terms energy: -80.577372 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -129.492810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.492810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.492810 (E_RNA) where: Base-Base interactions energy: -64.605 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.059 local terms energy: -64.828779 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -106.022313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.022313 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -39.156 Base-Backbone interact. energy: -3.003 local terms energy: -62.484232 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -109.935655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.935655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.935655 (E_RNA) where: Base-Base interactions energy: -41.313 where: short stacking energy: -34.344 Base-Backbone interact. energy: -0.743 local terms energy: -67.879022 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -95.230421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230421 (E_RNA) where: Base-Base interactions energy: -36.946 where: short stacking energy: -26.587 Base-Backbone interact. energy: 1.066 local terms energy: -59.350890 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -103.828316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.828316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828316 (E_RNA) where: Base-Base interactions energy: -33.668 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.077 local terms energy: -70.083467 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -269.478745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478745 (E_RNA) where: Base-Base interactions energy: -178.956 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.005 local terms energy: -90.517427 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -258.549023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549023 (E_RNA) where: Base-Base interactions energy: -172.012 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.009 local terms energy: -86.527874 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -22.112 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -263.375729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.375729 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.173 local terms energy: -99.010670 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -255.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722325 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.019 local terms energy: -90.305966 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -24.704 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -247.196684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196684 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.242 local terms energy: -81.262807 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -139.971323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.971323 (E_RNA) where: Base-Base interactions energy: -76.404 where: short stacking energy: -37.979 Base-Backbone interact. energy: 0.586 local terms energy: -64.152983 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -4.810 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -116.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895256 (E_RNA) where: Base-Base interactions energy: -62.423 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.498 local terms energy: -53.974445 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -103.381301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381301 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.697 local terms energy: -59.956210 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -93.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.727954 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -29.036 Base-Backbone interact. energy: 2.012 local terms energy: -61.831998 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -9.456 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -86.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267598 (E_RNA) where: Base-Base interactions energy: -25.977 where: short stacking energy: -25.977 Base-Backbone interact. energy: -0.022 local terms energy: -60.267833 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -263.782712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.782712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.782712 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.012 local terms energy: -93.298322 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -267.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450628 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -79.552 Base-Backbone interact. energy: -0.125 local terms energy: -90.460167 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -259.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.291186 (E_RNA) where: Base-Base interactions energy: -164.179 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.362 local terms energy: -94.751027 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -25.807 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -252.819918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.819918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819918 (E_RNA) where: Base-Base interactions energy: -164.135 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.057 local terms energy: -88.627785 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -238.524828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.524828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.524828 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.014 local terms energy: -84.301878 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -107.450769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.450769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.450769 (E_RNA) where: Base-Base interactions energy: -49.125 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.379 local terms energy: -57.947069 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -137.254908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.254908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.254908 (E_RNA) where: Base-Base interactions energy: -74.669 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.227 local terms energy: -62.359084 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -106.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221925 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.076 local terms energy: -63.342585 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -85.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.710632 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -25.194 Base-Backbone interact. energy: 0.360 local terms energy: -50.786341 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -83.238050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.238050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.238050 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -34.950 Base-Backbone interact. energy: -1.033 local terms energy: -47.183107 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -268.860918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.860918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.860918 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.003 local terms energy: -93.663196 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -263.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031920 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.001 local terms energy: -89.524624 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -256.545904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.545904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545904 (E_RNA) where: Base-Base interactions energy: -166.182 where: short stacking energy: -85.103 Base-Backbone interact. energy: -1.001 local terms energy: -89.362348 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -262.807498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.807498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.807498 (E_RNA) where: Base-Base interactions energy: -173.870 where: short stacking energy: -89.702 Base-Backbone interact. energy: 1.355 local terms energy: -90.291653 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -243.441977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.441977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.441977 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.277 local terms energy: -86.755681 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -125.380789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.380789 (E_RNA) where: Base-Base interactions energy: -66.281 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.238 local terms energy: -58.862312 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -104.253445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.253445 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.333 local terms energy: -59.744607 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -4.256 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -125.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.646022 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -37.258 Base-Backbone interact. energy: 0.419 local terms energy: -60.342664 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -12.766 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -98.772012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.772012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.772012 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.224 local terms energy: -63.419157 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -97.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.749486 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.133 local terms energy: -61.097779 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -276.740556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740556 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.013 local terms energy: -94.898283 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -273.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.197265 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.030 local terms energy: -95.743048 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -266.030013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.030013 (E_RNA) where: Base-Base interactions energy: -170.986 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.015 local terms energy: -95.028871 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -248.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.135844 (E_RNA) where: Base-Base interactions energy: -159.701 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.090 local terms energy: -88.344372 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -256.682162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.682162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.682162 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.062 local terms energy: -79.567846 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -109.745173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745173 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.224 local terms energy: -67.722714 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -7.274 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -116.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.040391 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -25.158 Base-Backbone interact. energy: -0.327 local terms energy: -72.715276 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -105.434300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.434300 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.067 local terms energy: -61.297271 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -87.472687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.472687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.472687 (E_RNA) where: Base-Base interactions energy: -28.657 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.280 local terms energy: -58.534976 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -85.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154666 (E_RNA) where: Base-Base interactions energy: -34.625 where: short stacking energy: -19.865 Base-Backbone interact. energy: -0.419 local terms energy: -50.110271 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -271.736128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.736128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.736128 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.269 local terms energy: -92.312326 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -267.296134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.296134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.296134 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.033 local terms energy: -92.683072 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.905 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -260.237983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.237983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.237983 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.294 local terms energy: -91.114858 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -254.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.005916 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -73.380 Base-Backbone interact. energy: 1.399 local terms energy: -89.503719 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -24.131 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -241.051543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.051543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.051543 (E_RNA) where: Base-Base interactions energy: -159.286 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.042 local terms energy: -81.723040 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -120.359417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.359417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.359417 (E_RNA) where: Base-Base interactions energy: -55.672 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.103 local terms energy: -64.584278 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -103.608485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.608485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608485 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.526 local terms energy: -64.806056 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -98.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.007181 (E_RNA) where: Base-Base interactions energy: -43.280 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.407 local terms energy: -54.320248 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.237 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -91.456936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.456936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.456936 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.445 local terms energy: -57.740868 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -89.964743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.964743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.964743 (E_RNA) where: Base-Base interactions energy: -51.891 where: short stacking energy: -24.295 Base-Backbone interact. energy: 0.086 local terms energy: -38.159590 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -5.995 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -270.690312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.690312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.690312 (E_RNA) where: Base-Base interactions energy: -179.641 where: short stacking energy: -80.967 Base-Backbone interact. energy: -0.016 local terms energy: -91.033657 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -266.751896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.751896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.751896 (E_RNA) where: Base-Base interactions energy: -176.169 where: short stacking energy: -85.593 Base-Backbone interact. energy: 0.029 local terms energy: -90.611182 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -253.998843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.998843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.998843 (E_RNA) where: Base-Base interactions energy: -170.499 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.002 local terms energy: -83.497652 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -24.625 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -247.078306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.078306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.078306 (E_RNA) where: Base-Base interactions energy: -166.100 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.221 local terms energy: -80.757387 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.951 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: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -248.835044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.835044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.835044 (E_RNA) where: Base-Base interactions energy: -168.629 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.044 local terms energy: -80.161803 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -22.188 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -107.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.146468 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -31.289 Base-Backbone interact. energy: 0.321 local terms energy: -57.398810 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -7.437 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -118.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.956897 (E_RNA) where: Base-Base interactions energy: -50.295 where: short stacking energy: -36.977 Base-Backbone interact. energy: -0.178 local terms energy: -68.484488 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -110.004233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.004233 (E_RNA) where: Base-Base interactions energy: -45.855 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.115 local terms energy: -64.033679 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -89.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.857436 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -32.662 Base-Backbone interact. energy: 0.186 local terms energy: -57.381981 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -81.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.338046 (E_RNA) where: Base-Base interactions energy: -16.614 where: short stacking energy: -11.887 Base-Backbone interact. energy: -0.045 local terms energy: -64.679065 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -272.186480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.186480 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.050 local terms energy: -94.543468 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -264.598609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.598609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.598609 (E_RNA) where: Base-Base interactions energy: -173.390 where: short stacking energy: -82.119 Base-Backbone interact. energy: 0.952 local terms energy: -92.161284 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -262.298012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.298012 (E_RNA) where: Base-Base interactions energy: -170.101 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.012 local terms energy: -92.185720 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -25.769 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -252.424157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.424157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.424157 (E_RNA) where: Base-Base interactions energy: -160.882 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.045 local terms energy: -91.497520 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -246.690823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.690823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.690823 (E_RNA) where: Base-Base interactions energy: -162.648 where: short stacking energy: -72.325 Base-Backbone interact. energy: -1.420 local terms energy: -82.622974 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -127.380257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.380257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.380257 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.191 local terms energy: -65.555384 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -115.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.670442 (E_RNA) where: Base-Base interactions energy: -47.295 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.125 local terms energy: -68.250954 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -9.180 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -94.822898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.822898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.822898 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.085 local terms energy: -66.883058 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -87.298306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298306 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -24.413 Base-Backbone interact. energy: 0.540 local terms energy: -59.983518 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -94.518323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.518323 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -27.035 Base-Backbone interact. energy: 5.161 local terms energy: -65.463472 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -269.549091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.549091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.549091 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.007 local terms energy: -90.035580 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -266.228163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.228163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228163 (E_RNA) where: Base-Base interactions energy: -177.580 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.021 local terms energy: -88.626988 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -256.962682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.962682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.962682 (E_RNA) where: Base-Base interactions energy: -171.159 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.005 local terms energy: -85.798347 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -250.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.942703 (E_RNA) where: Base-Base interactions energy: -158.239 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.039 local terms energy: -92.665218 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.924 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -258.067312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.067312 (E_RNA) where: Base-Base interactions energy: -168.258 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.306 local terms energy: -89.503392 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -26.777 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -114.168791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.168791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.168791 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.008 local terms energy: -61.174851 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -105.961318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.961318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961318 (E_RNA) where: Base-Base interactions energy: -44.120 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.340 local terms energy: -61.501416 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -99.532554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.532554 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.531 local terms energy: -54.222372 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -100.804020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.804020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.804020 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.135 local terms energy: -58.620911 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -89.872931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.872931 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -27.476 Base-Backbone interact. energy: -0.104 local terms energy: -51.854500 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -274.305813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.305813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.305813 (E_RNA) where: Base-Base interactions energy: -176.719 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.003 local terms energy: -97.584045 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -271.652356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.652356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.652356 (E_RNA) where: Base-Base interactions energy: -177.408 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.011 local terms energy: -94.232786 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -252.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.048038 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.768 local terms energy: -84.597639 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -19.383 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -256.351446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.351446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.351446 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.012 local terms energy: -91.422372 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -27.630 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -243.140637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.140637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.140637 (E_RNA) where: Base-Base interactions energy: -163.544 where: short stacking energy: -72.922 Base-Backbone interact. energy: -0.099 local terms energy: -79.498166 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -21.171 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -109.928935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.928935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.928935 (E_RNA) where: Base-Base interactions energy: -51.034 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.058 local terms energy: -58.836044 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -106.184324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.184324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.184324 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -31.429 Base-Backbone interact. energy: -0.421 local terms energy: -62.696161 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -96.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147503 (E_RNA) where: Base-Base interactions energy: -41.581 where: short stacking energy: -27.211 Base-Backbone interact. energy: -2.504 local terms energy: -52.061852 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -6.489 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -85.728627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728627 (E_RNA) where: Base-Base interactions energy: -36.826 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.330 local terms energy: -48.571846 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -3.636 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -84.758164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.758164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.758164 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.421 local terms energy: -43.056793 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -269.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.518130 (E_RNA) where: Base-Base interactions energy: -177.283 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.465 local terms energy: -91.770458 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -21.996 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -266.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081814 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.076 local terms energy: -94.113963 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -16.637 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -265.501340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.501340 (E_RNA) where: Base-Base interactions energy: -171.816 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.011 local terms energy: -93.673385 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -14.752 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -250.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.673379 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.024 local terms energy: -82.560033 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -241.526524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.526524 (E_RNA) where: Base-Base interactions energy: -158.375 where: short stacking energy: -70.745 Base-Backbone interact. energy: 0.419 local terms energy: -83.570750 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -21.387 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -109.504947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.504947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.504947 (E_RNA) where: Base-Base interactions energy: -45.227 where: short stacking energy: -40.455 Base-Backbone interact. energy: -0.106 local terms energy: -64.171131 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -10.809 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -118.707218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.707218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.707218 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.387 local terms energy: -54.498498 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -88.157500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157500 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -30.313 Base-Backbone interact. energy: -0.859 local terms energy: -51.320808 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -87.291499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.291499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.291499 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -24.571 Base-Backbone interact. energy: 0.946 local terms energy: -53.691541 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 2.937 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -110.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436905 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.052 local terms energy: -62.110837 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.942 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -274.106367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.106367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.106367 (E_RNA) where: Base-Base interactions energy: -175.887 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.002 local terms energy: -98.217403 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -263.509587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.509587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.509587 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.032 local terms energy: -88.292259 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.875 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: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -265.310558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.310558 (E_RNA) where: Base-Base interactions energy: -178.244 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.001 local terms energy: -87.065978 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.653 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -261.928020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.928020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.928020 (E_RNA) where: Base-Base interactions energy: -175.540 where: short stacking energy: -83.183 Base-Backbone interact. energy: -0.008 local terms energy: -86.380752 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -27.016 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -260.056241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.056241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056241 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.003 local terms energy: -93.416859 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.233 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -118.473891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.473891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.473891 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -47.312 Base-Backbone interact. energy: -0.251 local terms energy: -70.910523 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -137.991177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.991177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.991177 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.449 local terms energy: -60.002378 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -8.255 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -94.893891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.893891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.893891 (E_RNA) where: Base-Base interactions energy: -36.922 where: short stacking energy: -21.643 Base-Backbone interact. energy: 1.351 local terms energy: -59.322926 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -109.433659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.433659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.433659 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -33.410 Base-Backbone interact. energy: -0.055 local terms energy: -58.073541 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -95.273595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.273595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.273595 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.466 local terms energy: -48.673809 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -265.701223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.701223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.701223 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -87.303 Base-Backbone interact. energy: -0.317 local terms energy: -97.074926 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -26.396 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -269.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.887159 (E_RNA) where: Base-Base interactions energy: -178.250 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.162 local terms energy: -91.475839 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -253.463066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.463066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.463066 (E_RNA) where: Base-Base interactions energy: -164.180 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.141 local terms energy: -89.141997 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -23.625 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -254.839608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.839608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.839608 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.056 local terms energy: -89.956344 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -249.977452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.977452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.977452 (E_RNA) where: Base-Base interactions energy: -163.756 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.020 local terms energy: -86.201054 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.098 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -133.229996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.229996 (E_RNA) where: Base-Base interactions energy: -67.961 where: short stacking energy: -43.218 Base-Backbone interact. energy: 3.541 local terms energy: -68.809927 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -4.942 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -94.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.523210 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -32.972 Base-Backbone interact. energy: -0.542 local terms energy: -57.792094 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -110.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.457906 (E_RNA) where: Base-Base interactions energy: -46.404 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.191 local terms energy: -63.862273 where: bonds (distance) C4'-P energy: -8.290 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -13.189 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -99.452510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.452510 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.388 local terms energy: -55.028147 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -5.064 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -85.928212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.928212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.928212 (E_RNA) where: Base-Base interactions energy: -31.886 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.144 local terms energy: -53.898036 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -265.749707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.749707 (E_RNA) where: Base-Base interactions energy: -170.487 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.009 local terms energy: -95.254202 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -266.609737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.609737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609737 (E_RNA) where: Base-Base interactions energy: -175.153 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.001 local terms energy: -91.455133 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -255.264570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.264570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.264570 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -81.675 Base-Backbone interact. energy: -0.104 local terms energy: -83.636740 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -253.347425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.347425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.347425 (E_RNA) where: Base-Base interactions energy: -159.566 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.098 local terms energy: -93.683317 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -251.039359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.039359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.039359 (E_RNA) where: Base-Base interactions energy: -164.623 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.013 local terms energy: -86.402713 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -106.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524818 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.115 local terms energy: -53.672666 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -7.860 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -124.963454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.963454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.963454 (E_RNA) where: Base-Base interactions energy: -64.760 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.230 local terms energy: -59.972943 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -92.048778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.048778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.048778 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.184 local terms energy: -58.075897 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -5.989 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -120.421375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421375 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.211 local terms energy: -54.574693 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.706 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -88.571365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.571365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.571365 (E_RNA) where: Base-Base interactions energy: -29.343 where: short stacking energy: -25.216 Base-Backbone interact. energy: 0.092 local terms energy: -59.320125 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -6.473 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -267.556776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.556776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.556776 (E_RNA) where: Base-Base interactions energy: -178.917 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.097 local terms energy: -88.542769 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -261.595057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.595057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.595057 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.101 local terms energy: -92.886765 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -268.600828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600828 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.029 local terms energy: -100.084381 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.499 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: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -257.936101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.936101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.936101 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.294 local terms energy: -90.928556 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -249.932065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.932065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.932065 (E_RNA) where: Base-Base interactions energy: -161.525 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.009 local terms energy: -88.398516 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -129.660401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.660401 (E_RNA) where: Base-Base interactions energy: -63.225 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.362 local terms energy: -66.072892 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -7.003 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -101.759411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.759411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759411 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.267 local terms energy: -63.237430 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -117.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649871 (E_RNA) where: Base-Base interactions energy: -55.675 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.124 local terms energy: -61.851038 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.192 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -108.009827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.009827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009827 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -37.244 Base-Backbone interact. energy: 0.199 local terms energy: -63.901919 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -86.280598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.280598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.280598 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.046 local terms energy: -46.808568 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -268.848416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.848416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.848416 (E_RNA) where: Base-Base interactions energy: -179.667 where: short stacking energy: -81.835 Base-Backbone interact. energy: 0.322 local terms energy: -89.503404 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -253.210958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.210958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.210958 (E_RNA) where: Base-Base interactions energy: -165.218 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.228 local terms energy: -87.764891 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -261.975296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.975296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.975296 (E_RNA) where: Base-Base interactions energy: -173.651 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.000 local terms energy: -88.323932 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -23.403 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -255.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.193104 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.316 local terms energy: -81.426967 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -19.023 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -243.755598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.755598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755598 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.025 local terms energy: -79.506772 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -18.911 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -114.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.848949 (E_RNA) where: Base-Base interactions energy: -53.971 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.201 local terms energy: -60.676432 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -101.216675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.216675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.216675 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -38.203 Base-Backbone interact. energy: -0.136 local terms energy: -62.877917 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -106.300413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.300413 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -28.445 Base-Backbone interact. energy: 0.316 local terms energy: -50.627963 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -98.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.572228 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -31.194 Base-Backbone interact. energy: 0.362 local terms energy: -56.441938 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -89.944146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.944146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.944146 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.211 local terms energy: -50.060490 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -267.042902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.042902 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.268 local terms energy: -85.023596 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -261.979197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.979197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.979197 (E_RNA) where: Base-Base interactions energy: -168.581 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.017 local terms energy: -93.381198 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -23.236 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -253.253685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.253685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.253685 (E_RNA) where: Base-Base interactions energy: -169.097 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.062 local terms energy: -84.095185 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -22.787 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -251.383172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.383172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.383172 (E_RNA) where: Base-Base interactions energy: -164.218 where: short stacking energy: -73.550 Base-Backbone interact. energy: 0.195 local terms energy: -87.360474 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -23.981 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: 403 Temperature: 1.100000 Total energy: -245.116844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.116844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.116844 (E_RNA) where: Base-Base interactions energy: -167.597 where: short stacking energy: -81.446 Base-Backbone interact. energy: 2.357 local terms energy: -79.876983 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -21.910 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -123.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.833261 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -40.859 Base-Backbone interact. energy: 0.139 local terms energy: -73.709977 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -152.962765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.962765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.962765 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.014 local terms energy: -66.193134 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -98.867368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.867368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.867368 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -33.241 Base-Backbone interact. energy: -0.793 local terms energy: -57.798503 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -93.007293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.007293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.007293 (E_RNA) where: Base-Base interactions energy: -31.075 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.006 local terms energy: -61.926473 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -95.400346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400346 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.112 local terms energy: -57.511255 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: 5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -278.462659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.462659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.462659 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.021 local terms energy: -93.772216 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -265.033439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.033439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.033439 (E_RNA) where: Base-Base interactions energy: -175.068 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.029 local terms energy: -89.936000 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -23.111 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -258.330634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.330634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330634 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.007 local terms energy: -82.891393 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -255.093791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.093791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.093791 (E_RNA) where: Base-Base interactions energy: -174.167 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.216 local terms energy: -80.711433 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -250.282395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.282395 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.009 local terms energy: -86.196896 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -129.168969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.168969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.168969 (E_RNA) where: Base-Base interactions energy: -54.897 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.101 local terms energy: -74.171029 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -11.863 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -107.230196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.230196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230196 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.273 local terms energy: -59.757328 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -12.988 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -117.670181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.670181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.670181 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.108 local terms energy: -56.217341 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: 1.751 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -92.388018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.388018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.388018 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -28.677 Base-Backbone interact. energy: -1.998 local terms energy: -56.949007 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -0.690 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -84.541897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.541897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.541897 (E_RNA) where: Base-Base interactions energy: -31.648 where: short stacking energy: -12.492 Base-Backbone interact. energy: -0.166 local terms energy: -52.727420 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: 7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -263.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.213469 (E_RNA) where: Base-Base interactions energy: -169.600 where: short stacking energy: -81.771 Base-Backbone interact. energy: -0.071 local terms energy: -93.542018 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -265.984299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.984299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.984299 (E_RNA) where: Base-Base interactions energy: -178.399 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.003 local terms energy: -87.582478 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -27.643 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: 405 Temperature: 1.000000 Total energy: -261.343928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.343928 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -82.893 Base-Backbone interact. energy: 0.225 local terms energy: -82.913186 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -256.111592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.111592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111592 (E_RNA) where: Base-Base interactions energy: -168.786 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.043 local terms energy: -87.282876 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -256.649224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.649224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.649224 (E_RNA) where: Base-Base interactions energy: -176.962 where: short stacking energy: -90.297 Base-Backbone interact. energy: 0.618 local terms energy: -80.304501 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -132.829519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.829519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.829519 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.013 local terms energy: -78.895166 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -14.015 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -146.960280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.960280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.960280 (E_RNA) where: Base-Base interactions energy: -84.354 where: short stacking energy: -36.226 Base-Backbone interact. energy: 0.003 local terms energy: -62.609381 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -9.125 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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -91.664492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.664492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.664492 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.198 local terms energy: -57.165772 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -106.209672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.209672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.209672 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.204 local terms energy: -56.689461 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -7.360 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -87.024996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.024996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.024996 (E_RNA) where: Base-Base interactions energy: -29.990 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.132 local terms energy: -56.903832 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -272.318844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.318844 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.359 local terms energy: -97.999327 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -24.050 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -267.804776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.804776 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.016 local terms energy: -94.797645 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -26.483 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -256.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955165 (E_RNA) where: Base-Base interactions energy: -166.711 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.149 local terms energy: -90.095688 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -22.716 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -257.728395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.728395 (E_RNA) where: Base-Base interactions energy: -165.572 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.013 local terms energy: -92.142685 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -250.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.340968 (E_RNA) where: Base-Base interactions energy: -161.694 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.100 local terms energy: -88.547257 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -113.396817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.396817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.396817 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.272 local terms energy: -59.477594 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -9.203 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -117.737296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.737296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.737296 (E_RNA) where: Base-Base interactions energy: -57.508 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.363 local terms energy: -59.865923 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -136.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.521440 (E_RNA) where: Base-Base interactions energy: -72.011 where: short stacking energy: -35.460 Base-Backbone interact. energy: 4.379 local terms energy: -68.888761 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -83.407443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407443 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -20.728 Base-Backbone interact. energy: -1.209 local terms energy: -45.720552 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -93.585253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585253 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -21.527 Base-Backbone interact. energy: 0.424 local terms energy: -60.889271 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -263.958533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.958533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.958533 (E_RNA) where: Base-Base interactions energy: -173.214 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.906 local terms energy: -89.838700 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -266.332938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.332938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.332938 (E_RNA) where: Base-Base interactions energy: -170.831 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.018 local terms energy: -95.483853 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -265.188732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188732 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.014 local terms energy: -92.198051 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -249.726745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.726745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.726745 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.185 local terms energy: -79.900627 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -248.142988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.142988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.142988 (E_RNA) where: Base-Base interactions energy: -163.167 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.312 local terms energy: -84.663588 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -106.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718104 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -36.840 Base-Backbone interact. energy: -0.018 local terms energy: -69.859927 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -109.199088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.199088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.199088 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.699 local terms energy: -65.316686 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -6.504 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -94.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.808743 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.167 local terms energy: -58.744589 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -102.283713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.283713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.283713 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.152 local terms energy: -60.399842 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -79.537091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.537091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.537091 (E_RNA) where: Base-Base interactions energy: -28.046 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.155 local terms energy: -51.335633 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -8.537 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -265.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168718 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.024 local terms energy: -84.321759 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -269.781759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.781759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.781759 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.240 local terms energy: -95.167768 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -257.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.333175 (E_RNA) where: Base-Base interactions energy: -167.291 where: short stacking energy: -70.557 Base-Backbone interact. energy: -0.100 local terms energy: -89.942049 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -27.080 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -246.296031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.296031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.296031 (E_RNA) where: Base-Base interactions energy: -164.881 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.189 local terms energy: -81.226528 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -235.734215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734215 (E_RNA) where: Base-Base interactions energy: -155.663 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.207 local terms energy: -79.863477 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -111.107571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.107571 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.420 local terms energy: -66.266572 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -9.986 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -108.166027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.166027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.166027 (E_RNA) where: Base-Base interactions energy: -45.622 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.019 local terms energy: -62.524889 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -93.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.625084 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.324 local terms energy: -56.092916 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -9.993 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -99.599875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.599875 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.300 local terms energy: -59.359369 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -96.707773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.707773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.707773 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.764 local terms energy: -35.263111 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -270.475028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.475028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475028 (E_RNA) where: Base-Base interactions energy: -182.609 where: short stacking energy: -81.195 Base-Backbone interact. energy: 0.007 local terms energy: -87.872790 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -263.158910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.158910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158910 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.003 local terms energy: -98.663860 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -257.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.904139 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.004 local terms energy: -88.445307 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -24.541 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -253.056915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.056915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056915 (E_RNA) where: Base-Base interactions energy: -163.749 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.062 local terms energy: -89.246701 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -245.362138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.362138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.362138 (E_RNA) where: Base-Base interactions energy: -161.751 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.027 local terms energy: -83.584883 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -115.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.207964 (E_RNA) where: Base-Base interactions energy: -48.637 where: short stacking energy: -43.487 Base-Backbone interact. energy: -0.001 local terms energy: -66.569432 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -107.795997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795997 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -34.028 Base-Backbone interact. energy: 0.836 local terms energy: -68.050096 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -4.726 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -111.255888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.255888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.255888 (E_RNA) where: Base-Base interactions energy: -45.565 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.100 local terms energy: -65.590855 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -4.292 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -93.169613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.169613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.169613 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.257 local terms energy: -61.564117 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -86.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.515270 (E_RNA) where: Base-Base interactions energy: -34.554 where: short stacking energy: -21.522 Base-Backbone interact. energy: 2.024 local terms energy: -53.985471 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -268.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.757394 (E_RNA) where: Base-Base interactions energy: -179.497 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.015 local terms energy: -89.245653 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -26.516 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -267.987261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.987261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987261 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -81.413 Base-Backbone interact. energy: 1.174 local terms energy: -91.448785 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -27.499 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -267.914884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.914884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.914884 (E_RNA) where: Base-Base interactions energy: -176.879 where: short stacking energy: -83.322 Base-Backbone interact. energy: 0.486 local terms energy: -91.521673 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -253.730370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730370 (E_RNA) where: Base-Base interactions energy: -168.334 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.013 local terms energy: -85.383146 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -24.596 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -247.039835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.039835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.039835 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.001 local terms energy: -88.128953 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -131.801906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.801906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.801906 (E_RNA) where: Base-Base interactions energy: -72.280 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.067 local terms energy: -59.454880 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -97.186886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.186886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.186886 (E_RNA) where: Base-Base interactions energy: -30.986 where: short stacking energy: -31.023 Base-Backbone interact. energy: 1.239 local terms energy: -67.439216 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -107.630136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.630136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.630136 (E_RNA) where: Base-Base interactions energy: -34.650 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.974 local terms energy: -72.006602 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.194 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -106.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310756 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.021 local terms energy: -60.645638 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -86.532574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.532574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532574 (E_RNA) where: Base-Base interactions energy: -31.664 where: short stacking energy: -31.664 Base-Backbone interact. energy: -0.153 local terms energy: -54.716027 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -272.229624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.229624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.229624 (E_RNA) where: Base-Base interactions energy: -184.135 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.005 local terms energy: -88.090163 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -15.673 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -267.359444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.359444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.359444 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.002 local terms energy: -93.043792 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -263.784238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.784238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784238 (E_RNA) where: Base-Base interactions energy: -178.286 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.017 local terms energy: -85.480701 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -258.778681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778681 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.004 local terms energy: -92.132375 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -237.480557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.480557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.480557 (E_RNA) where: Base-Base interactions energy: -153.572 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.033 local terms energy: -83.875249 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -126.276721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276721 (E_RNA) where: Base-Base interactions energy: -47.735 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.130 local terms energy: -78.412030 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -98.471948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.471948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.471948 (E_RNA) where: Base-Base interactions energy: -35.501 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.113 local terms energy: -62.857216 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -91.087861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.087861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.087861 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -27.280 Base-Backbone interact. energy: -0.615 local terms energy: -60.161260 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -3.583 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -96.027999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.027999 (E_RNA) where: Base-Base interactions energy: -38.532 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.404 local terms energy: -57.092090 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -93.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.038835 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -36.138 Base-Backbone interact. energy: 0.088 local terms energy: -56.988555 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -274.067018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.067018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067018 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -92.497 Base-Backbone interact. energy: -0.055 local terms energy: -93.376931 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -260.980248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.980248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.980248 (E_RNA) where: Base-Base interactions energy: -169.878 where: short stacking energy: -80.414 Base-Backbone interact. energy: 0.276 local terms energy: -91.378124 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -259.898139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.898139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.898139 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.006 local terms energy: -90.414044 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -24.473 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -256.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.930754 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.023 local terms energy: -95.672754 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -236.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.118039 (E_RNA) where: Base-Base interactions energy: -149.144 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.175 local terms energy: -86.799130 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -123.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.024644 (E_RNA) where: Base-Base interactions energy: -49.916 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.853 local terms energy: -72.255186 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -9.184 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -105.846156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.846156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846156 (E_RNA) where: Base-Base interactions energy: -42.606 where: short stacking energy: -30.429 Base-Backbone interact. energy: 1.025 local terms energy: -64.265543 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -102.303312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.303312 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.665 local terms energy: -58.726099 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -4.129 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -95.794391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794391 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.431 local terms energy: -63.592669 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -95.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.279247 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -21.097 Base-Backbone interact. energy: -0.500 local terms energy: -49.085524 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -271.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.696613 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.047 local terms energy: -97.886127 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -262.826965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.826965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.826965 (E_RNA) where: Base-Base interactions energy: -163.508 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.005 local terms energy: -99.314176 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -29.244 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -259.685948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.685948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685948 (E_RNA) where: Base-Base interactions energy: -169.836 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.098 local terms energy: -89.752490 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -242.604217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.604217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.604217 (E_RNA) where: Base-Base interactions energy: -163.109 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.246 local terms energy: -79.249136 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -248.991490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.991490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.991490 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.002 local terms energy: -87.961830 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -122.726216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.726216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.726216 (E_RNA) where: Base-Base interactions energy: -64.098 where: short stacking energy: -37.346 Base-Backbone interact. energy: -0.702 local terms energy: -57.925511 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.620 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -123.959262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.959262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.959262 (E_RNA) where: Base-Base interactions energy: -58.749 where: short stacking energy: -42.274 Base-Backbone interact. energy: 0.103 local terms energy: -65.313016 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -87.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.904238 (E_RNA) where: Base-Base interactions energy: -27.891 where: short stacking energy: -24.466 Base-Backbone interact. energy: -0.176 local terms energy: -59.837562 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -108.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.975825 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.451 local terms energy: -59.779075 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -83.644056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.644056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.644056 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.524 local terms energy: -45.773224 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -1.298 tors. eta vs tors. theta energy: 1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -270.997689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.997689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.997689 (E_RNA) where: Base-Base interactions energy: -175.587 where: short stacking energy: -86.610 Base-Backbone interact. energy: 1.459 local terms energy: -96.869388 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -25.461 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -268.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468028 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.008 local terms energy: -95.613054 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -26.464 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -261.379589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.379589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.379589 (E_RNA) where: Base-Base interactions energy: -173.736 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.010 local terms energy: -87.633232 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -256.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.912666 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.025 local terms energy: -91.042354 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.473 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -252.683864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.683864 (E_RNA) where: Base-Base interactions energy: -160.956 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.002 local terms energy: -91.726411 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -114.684171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.684171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.684171 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.051 local terms energy: -68.510072 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -8.565 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -120.704907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.704907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.704907 (E_RNA) where: Base-Base interactions energy: -54.165 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.306 local terms energy: -66.233428 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -1.358 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -104.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980830 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.260 local terms energy: -61.332625 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -81.631798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.631798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.631798 (E_RNA) where: Base-Base interactions energy: -27.792 where: short stacking energy: -27.792 Base-Backbone interact. energy: 0.651 local terms energy: -54.490819 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -5.380 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -79.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.971229 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.215 local terms energy: -45.760477 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -2.024 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -268.528519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.528519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.528519 (E_RNA) where: Base-Base interactions energy: -178.307 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.000 local terms energy: -90.221320 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.124 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -262.764538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.764538 (E_RNA) where: Base-Base interactions energy: -174.396 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.174 local terms energy: -88.194890 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.459 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -259.262258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.262258 (E_RNA) where: Base-Base interactions energy: -168.517 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.013 local terms energy: -90.731550 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -253.027626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.027626 (E_RNA) where: Base-Base interactions energy: -163.341 where: short stacking energy: -79.503 Base-Backbone interact. energy: -0.360 local terms energy: -89.327106 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.780 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -248.614373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.614373 (E_RNA) where: Base-Base interactions energy: -161.155 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.004 local terms energy: -87.454731 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -117.718820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.718820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.718820 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.144 local terms energy: -70.794892 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -107.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748213 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -39.284 Base-Backbone interact. energy: 1.858 local terms energy: -68.359743 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -98.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.825240 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -32.762 Base-Backbone interact. energy: -1.220 local terms energy: -52.929415 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: 4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -95.535313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.535313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.535313 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.423 local terms energy: -60.093419 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -81.957972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957972 (E_RNA) where: Base-Base interactions energy: -20.615 where: short stacking energy: -20.615 Base-Backbone interact. energy: -0.286 local terms energy: -61.056902 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -7.142 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -265.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.035379 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -81.733 Base-Backbone interact. energy: 0.804 local terms energy: -94.650714 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -268.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.500085 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.007 local terms energy: -94.029759 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.286 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -262.083827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.083827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.083827 (E_RNA) where: Base-Base interactions energy: -170.018 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.006 local terms energy: -92.060191 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -28.457 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -256.072510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.072510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.072510 (E_RNA) where: Base-Base interactions energy: -171.795 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.069 local terms energy: -84.208979 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -244.863259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.863259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.863259 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.084 local terms energy: -86.015915 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -104.256857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.256857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.256857 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.036 local terms energy: -62.173751 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -8.958 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -12.691 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -106.240367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.240367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240367 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.257 local terms energy: -68.452262 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -8.853 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: 416 Temperature: 1.250000 Total energy: -104.422656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.422656 (E_RNA) where: Base-Base interactions energy: -51.550 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.376 local terms energy: -52.496824 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -5.338 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -91.950256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.950256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.950256 (E_RNA) where: Base-Base interactions energy: -31.484 where: short stacking energy: -31.484 Base-Backbone interact. energy: 0.339 local terms energy: -60.805346 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -82.052541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.052541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.052541 (E_RNA) where: Base-Base interactions energy: -37.700 where: short stacking energy: -11.018 Base-Backbone interact. energy: 1.036 local terms energy: -45.388483 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -268.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301331 (E_RNA) where: Base-Base interactions energy: -175.534 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.025 local terms energy: -92.741952 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -267.778687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.778687 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.025 local terms energy: -96.830501 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -26.917 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -268.171164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.171164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.171164 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.003 local terms energy: -98.839672 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -251.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.172226 (E_RNA) where: Base-Base interactions energy: -167.243 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.117 local terms energy: -83.812331 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -19.506 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -236.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.803187 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -63.773 Base-Backbone interact. energy: 2.414 local terms energy: -90.024208 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -126.720165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720165 (E_RNA) where: Base-Base interactions energy: -52.302 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.038 local terms energy: -74.380992 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -105.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.270020 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.108 local terms energy: -66.807509 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -88.635949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635949 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.416 local terms energy: -53.548761 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -112.798536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798536 (E_RNA) where: Base-Base interactions energy: -54.280 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.261 local terms energy: -58.257641 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -83.426737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.426737 (E_RNA) where: Base-Base interactions energy: -32.571 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.075 local terms energy: -50.780722 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: 1.121 tors. eta vs tors. theta energy: -3.773 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -257.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.667848 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -81.211 Base-Backbone interact. energy: -1.245 local terms energy: -85.222133 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -20.953 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -267.935642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.935642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935642 (E_RNA) where: Base-Base interactions energy: -177.232 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.023 local terms energy: -90.681106 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -243.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.971354 (E_RNA) where: Base-Base interactions energy: -162.351 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.292 local terms energy: -81.327966 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -254.041880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.041880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.041880 (E_RNA) where: Base-Base interactions energy: -170.451 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.009 local terms energy: -83.582421 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -238.809565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809565 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.096 local terms energy: -80.545163 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -23.660 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -101.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773776 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -34.089 Base-Backbone interact. energy: -0.120 local terms energy: -67.564236 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -101.432412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.432412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.432412 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.406 local terms energy: -70.398797 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -101.336752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.336752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.336752 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.256 local terms energy: -65.359349 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -7.368 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -96.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.174223 (E_RNA) where: Base-Base interactions energy: -28.971 where: short stacking energy: -28.971 Base-Backbone interact. energy: 0.440 local terms energy: -67.643710 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -91.643997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.643997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.643997 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.121 local terms energy: -55.094383 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -6.851 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -262.310220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.310220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.310220 (E_RNA) where: Base-Base interactions energy: -167.789 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.050 local terms energy: -94.471076 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -256.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.768863 (E_RNA) where: Base-Base interactions energy: -163.567 where: short stacking energy: -80.285 Base-Backbone interact. energy: -0.033 local terms energy: -93.169012 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -252.638543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638543 (E_RNA) where: Base-Base interactions energy: -159.222 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.077 local terms energy: -93.339650 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -255.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.978078 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.132 local terms energy: -87.370873 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -20.902 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -254.890735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.890735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.890735 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.004 local terms energy: -92.929367 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -129.546790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546790 (E_RNA) where: Base-Base interactions energy: -74.978 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.272 local terms energy: -54.296546 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -112.726027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.726027 (E_RNA) where: Base-Base interactions energy: -48.373 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.112 local terms energy: -64.241332 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -96.154682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.154682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.154682 (E_RNA) where: Base-Base interactions energy: -38.825 where: short stacking energy: -26.476 Base-Backbone interact. energy: -1.165 local terms energy: -56.164487 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -92.372693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.372693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.372693 (E_RNA) where: Base-Base interactions energy: -30.223 where: short stacking energy: -26.582 Base-Backbone interact. energy: -0.273 local terms energy: -61.876980 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -96.694076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.694076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.694076 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -25.350 Base-Backbone interact. energy: 0.287 local terms energy: -57.572547 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -10.181 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -274.545506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.545506 (E_RNA) where: Base-Base interactions energy: -182.721 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.098 local terms energy: -91.726119 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -266.197110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.197110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.197110 (E_RNA) where: Base-Base interactions energy: -172.924 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.125 local terms energy: -93.147938 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -262.173168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.173168 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.064 local terms energy: -95.069632 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -24.916 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -242.801610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.801610 (E_RNA) where: Base-Base interactions energy: -160.260 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.129 local terms energy: -82.412409 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -14.385 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -241.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.224486 (E_RNA) where: Base-Base interactions energy: -160.176 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.007 local terms energy: -81.041661 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -141.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.456965 (E_RNA) where: Base-Base interactions energy: -74.826 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.076 local terms energy: -66.555208 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -103.268934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.268934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.268934 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.011 local terms energy: -57.794515 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -6.295 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -103.332453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.332453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.332453 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.087 local terms energy: -57.336397 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -91.185387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.185387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.185387 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.267 local terms energy: -52.424079 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -84.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.834036 (E_RNA) where: Base-Base interactions energy: -34.594 where: short stacking energy: -29.113 Base-Backbone interact. energy: 0.080 local terms energy: -50.320009 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -261.401032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.401032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.401032 (E_RNA) where: Base-Base interactions energy: -167.482 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.006 local terms energy: -93.913074 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -262.719665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.719665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.719665 (E_RNA) where: Base-Base interactions energy: -176.745 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.104 local terms energy: -85.870699 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.072 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -252.399436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.399436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399436 (E_RNA) where: Base-Base interactions energy: -163.593 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.002 local terms energy: -88.804112 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -256.315324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.315324 (E_RNA) where: Base-Base interactions energy: -161.665 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.002 local terms energy: -94.648107 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -254.348617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.348617 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.021 local terms energy: -83.103325 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -150.547747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.547747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.547747 (E_RNA) where: Base-Base interactions energy: -83.751 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.312 local terms energy: -66.484950 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -101.076088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076088 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -40.623 Base-Backbone interact. energy: 0.323 local terms energy: -60.775992 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -90.392995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.392995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.392995 (E_RNA) where: Base-Base interactions energy: -26.468 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.611 local terms energy: -63.314245 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -12.108 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -91.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.621884 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.239 local terms energy: -62.810839 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -81.337576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.337576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.337576 (E_RNA) where: Base-Base interactions energy: -32.814 where: short stacking energy: -12.863 Base-Backbone interact. energy: 0.297 local terms energy: -48.820769 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -280.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.661512 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.010 local terms energy: -95.085848 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -262.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.686506 (E_RNA) where: Base-Base interactions energy: -174.391 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.005 local terms energy: -88.290182 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -23.503 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -255.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.265664 (E_RNA) where: Base-Base interactions energy: -167.769 where: short stacking energy: -76.741 Base-Backbone interact. energy: 0.421 local terms energy: -87.917174 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -8.601 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -260.535219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.535219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.535219 (E_RNA) where: Base-Base interactions energy: -170.356 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.182 local terms energy: -89.996871 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -22.994 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -245.326213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.326213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.326213 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.017 local terms energy: -80.002580 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -163.756862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756862 (E_RNA) where: Base-Base interactions energy: -92.127 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.503 local terms energy: -71.126890 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -100.472317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.472317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.472317 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -33.936 Base-Backbone interact. energy: -0.811 local terms energy: -53.806728 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -94.308308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.308308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.308308 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -31.612 Base-Backbone interact. energy: -1.263 local terms energy: -58.002108 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -95.778227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.778227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.778227 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -29.876 Base-Backbone interact. energy: 0.203 local terms energy: -66.104795 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -10.174 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -99.848006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.848006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.848006 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.197 local terms energy: -55.710786 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -270.610989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.610989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.610989 (E_RNA) where: Base-Base interactions energy: -184.518 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.017 local terms energy: -86.076235 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -25.494 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: 423 Temperature: 0.950000 Total energy: -270.363745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.363745 (E_RNA) where: Base-Base interactions energy: -179.053 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.003 local terms energy: -91.307964 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -23.306 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -258.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.095954 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.011 local terms energy: -88.608563 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -249.663871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.663871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.663871 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.062 local terms energy: -78.938818 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -250.972724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.972724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.972724 (E_RNA) where: Base-Base interactions energy: -167.714 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.058 local terms energy: -83.201154 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -141.943059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.943059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.943059 (E_RNA) where: Base-Base interactions energy: -82.874 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.619 local terms energy: -58.450171 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -11.951 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -109.197142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.197142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.197142 (E_RNA) where: Base-Base interactions energy: -37.631 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.225 local terms energy: -71.341329 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -105.257615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.257615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257615 (E_RNA) where: Base-Base interactions energy: -39.571 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.424 local terms energy: -65.262084 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.444 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -91.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.886579 (E_RNA) where: Base-Base interactions energy: -28.523 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.381 local terms energy: -62.983280 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -84.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.898720 (E_RNA) where: Base-Base interactions energy: -30.533 where: short stacking energy: -22.534 Base-Backbone interact. energy: -0.294 local terms energy: -54.071855 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -277.688118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688118 (E_RNA) where: Base-Base interactions energy: -182.901 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.004 local terms energy: -94.783319 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -266.212236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.212236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.212236 (E_RNA) where: Base-Base interactions energy: -166.281 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.013 local terms energy: -99.918422 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -23.368 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -271.531906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.531906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.531906 (E_RNA) where: Base-Base interactions energy: -176.340 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.006 local terms energy: -95.185867 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -258.789139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.789139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.789139 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.002 local terms energy: -89.727421 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -249.100947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.100947 (E_RNA) where: Base-Base interactions energy: -167.831 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.176 local terms energy: -81.093941 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -138.293527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.293527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.293527 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -30.511 Base-Backbone interact. energy: 0.303 local terms energy: -71.833032 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -14.515 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -120.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.594031 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -43.110 Base-Backbone interact. energy: -0.156 local terms energy: -61.072636 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -94.902683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.902683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.902683 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -22.992 Base-Backbone interact. energy: -0.167 local terms energy: -56.043760 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -93.884943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.884943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.884943 (E_RNA) where: Base-Base interactions energy: -35.649 where: short stacking energy: -35.649 Base-Backbone interact. energy: 1.253 local terms energy: -59.488809 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -85.382517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.382517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.382517 (E_RNA) where: Base-Base interactions energy: -29.402 where: short stacking energy: -22.828 Base-Backbone interact. energy: 1.596 local terms energy: -57.576185 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -6.457 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -266.048852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.048852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048852 (E_RNA) where: Base-Base interactions energy: -177.036 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.306 local terms energy: -88.707253 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -264.121616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121616 (E_RNA) where: Base-Base interactions energy: -175.406 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.029 local terms energy: -88.686795 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -257.189972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.189972 (E_RNA) where: Base-Base interactions energy: -171.222 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.005 local terms energy: -85.963377 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -254.204874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.204874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.204874 (E_RNA) where: Base-Base interactions energy: -167.513 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.003 local terms energy: -86.688592 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -242.352492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.352492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.352492 (E_RNA) where: Base-Base interactions energy: -159.497 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.404 local terms energy: -82.451790 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -126.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.634865 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -20.544 Base-Backbone interact. energy: -0.319 local terms energy: -56.462429 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -103.295228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.295228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.295228 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.282 local terms energy: -66.321180 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -105.793075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.793075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.793075 (E_RNA) where: Base-Base interactions energy: -43.372 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.403 local terms energy: -62.017653 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -131.868123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.868123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.868123 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.023 local terms energy: -66.959186 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -86.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.827568 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -30.096 Base-Backbone interact. energy: -0.867 local terms energy: -51.977469 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -9.652 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -268.708925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.708925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.708925 (E_RNA) where: Base-Base interactions energy: -175.486 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.142 local terms energy: -93.081496 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -270.911934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.911934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.911934 (E_RNA) where: Base-Base interactions energy: -175.427 where: short stacking energy: -80.242 Base-Backbone interact. energy: 0.132 local terms energy: -95.616484 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -262.624099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.624099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.624099 (E_RNA) where: Base-Base interactions energy: -171.897 where: short stacking energy: -81.027 Base-Backbone interact. energy: 0.247 local terms energy: -90.974261 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -248.480429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.480429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.480429 (E_RNA) where: Base-Base interactions energy: -156.422 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.207 local terms energy: -91.851279 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -25.310 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -244.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.157539 (E_RNA) where: Base-Base interactions energy: -160.032 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.003 local terms energy: -84.121848 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -134.279993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.279993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.279993 (E_RNA) where: Base-Base interactions energy: -62.564 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.133 local terms energy: -71.583670 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -102.716510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716510 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.036 local terms energy: -69.549223 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -10.440 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -107.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.779952 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -37.569 Base-Backbone interact. energy: -0.094 local terms energy: -59.273696 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -6.296 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -90.553706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553706 (E_RNA) where: Base-Base interactions energy: -36.586 where: short stacking energy: -22.486 Base-Backbone interact. energy: -1.430 local terms energy: -52.537508 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -122.734407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.734407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.734407 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -32.768 Base-Backbone interact. energy: 0.806 local terms energy: -53.958237 where: bonds (distance) C4'-P energy: -4.415 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -270.499126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.499126 (E_RNA) where: Base-Base interactions energy: -177.969 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.331 local terms energy: -92.198478 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -25.760 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -263.129773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.129773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.129773 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.324 local terms energy: -95.340029 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.687 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -263.548952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548952 (E_RNA) where: Base-Base interactions energy: -169.665 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.019 local terms energy: -93.864091 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -258.134782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.134782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.134782 (E_RNA) where: Base-Base interactions energy: -171.410 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.003 local terms energy: -86.721509 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -250.569088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.569088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.569088 (E_RNA) where: Base-Base interactions energy: -164.453 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.008 local terms energy: -86.108683 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -107.150497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150497 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.077 local terms energy: -69.794678 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -106.630566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.630566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.630566 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -39.305 Base-Backbone interact. energy: 0.180 local terms energy: -57.502278 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -90.546461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.546461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.546461 (E_RNA) where: Base-Base interactions energy: -30.758 where: short stacking energy: -28.482 Base-Backbone interact. energy: -0.553 local terms energy: -59.235434 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -92.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.820007 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -34.273 Base-Backbone interact. energy: 2.021 local terms energy: -60.317614 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -91.653787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.653787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.653787 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -33.421 Base-Backbone interact. energy: -0.163 local terms energy: -57.395625 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -268.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052041 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.004 local terms energy: -88.626926 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -259.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.294592 (E_RNA) where: Base-Base interactions energy: -168.189 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.020 local terms energy: -91.085169 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -263.339997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.339997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.339997 (E_RNA) where: Base-Base interactions energy: -171.307 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.002 local terms energy: -92.031403 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -256.946289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.946289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.946289 (E_RNA) where: Base-Base interactions energy: -172.154 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.470 local terms energy: -84.322098 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -25.858 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -246.000377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.000377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.000377 (E_RNA) where: Base-Base interactions energy: -160.804 where: short stacking energy: -77.080 Base-Backbone interact. energy: -0.003 local terms energy: -85.193425 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -21.536 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -120.559044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.559044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.559044 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.009 local terms energy: -75.276338 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -11.957 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -116.696682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.696682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.696682 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.129 local terms energy: -68.526445 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -111.884477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.884477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.884477 (E_RNA) where: Base-Base interactions energy: -41.810 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.138 local terms energy: -69.936663 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -93.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.609893 (E_RNA) where: Base-Base interactions energy: -28.413 where: short stacking energy: -25.454 Base-Backbone interact. energy: -0.190 local terms energy: -65.007351 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -79.918418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.918418 (E_RNA) where: Base-Base interactions energy: -30.219 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.108 local terms energy: -49.591643 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -269.567069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567069 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.005 local terms energy: -90.520455 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -263.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.411677 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.011 local terms energy: -98.086302 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.137 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -255.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.759349 (E_RNA) where: Base-Base interactions energy: -169.814 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.007 local terms energy: -85.938529 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -21.876 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -255.211224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.211224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.211224 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.101 local terms energy: -86.881694 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -249.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.655644 (E_RNA) where: Base-Base interactions energy: -169.064 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.003 local terms energy: -80.588309 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -115.820115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.820115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.820115 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.420 local terms energy: -68.562730 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -110.525949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.525949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.525949 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -41.242 Base-Backbone interact. energy: -0.101 local terms energy: -69.182917 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -97.043525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.043525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.043525 (E_RNA) where: Base-Base interactions energy: -27.078 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.207 local terms energy: -69.759323 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -100.156213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.156213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.156213 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.350 local terms energy: -53.241537 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -88.491731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.491731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.491731 (E_RNA) where: Base-Base interactions energy: -33.547 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.112 local terms energy: -54.831936 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -7.032 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -266.457623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.457623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.457623 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -79.778 Base-Backbone interact. energy: -1.401 local terms energy: -93.207345 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -266.166747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.166747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166747 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.109 local terms energy: -92.246754 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.546 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -257.069252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.069252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.069252 (E_RNA) where: Base-Base interactions energy: -166.102 where: short stacking energy: -78.513 Base-Backbone interact. energy: -0.022 local terms energy: -90.945259 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -26.712 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -247.470052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.470052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.470052 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.143 local terms energy: -82.570635 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -255.680098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.680098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.680098 (E_RNA) where: Base-Base interactions energy: -160.917 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.002 local terms energy: -94.761897 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -25.427 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -112.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798603 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.241 local terms energy: -60.066730 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -13.474 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -101.720157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720157 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.096 local terms energy: -62.546288 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -91.073067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.073067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.073067 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.434 local terms energy: -57.463518 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -98.585706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.585706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.585706 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.131 local terms energy: -62.058268 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -89.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.836127 (E_RNA) where: Base-Base interactions energy: -41.672 where: short stacking energy: -30.717 Base-Backbone interact. energy: 0.554 local terms energy: -48.717833 where: bonds (distance) C4'-P energy: -8.365 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.390 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -274.298980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.298980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.298980 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.001 local terms energy: -95.276362 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -27.791 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -262.134254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.134254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.134254 (E_RNA) where: Base-Base interactions energy: -174.545 where: short stacking energy: -82.779 Base-Backbone interact. energy: 2.222 local terms energy: -89.811660 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -262.820730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.820730 (E_RNA) where: Base-Base interactions energy: -177.079 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.009 local terms energy: -85.732614 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -24.352 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: 431 Temperature: 1.050000 Total energy: -258.045446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.045446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.045446 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.001 local terms energy: -87.076965 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -248.224605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.224605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.224605 (E_RNA) where: Base-Base interactions energy: -158.911 where: short stacking energy: -79.395 Base-Backbone interact. energy: -0.015 local terms energy: -89.298047 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -116.110476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.110476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.110476 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.123 local terms energy: -65.025284 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -117.987251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.987251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.987251 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.350 local terms energy: -65.388402 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -106.985885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.985885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.985885 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -31.855 Base-Backbone interact. energy: 0.157 local terms energy: -58.670724 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.643 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -91.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.824837 (E_RNA) where: Base-Base interactions energy: -32.916 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.071 local terms energy: -58.837768 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -91.467976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467976 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.293 local terms energy: -59.432639 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -261.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.672300 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.004 local terms energy: -89.256962 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -268.498992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.498992 (E_RNA) where: Base-Base interactions energy: -175.974 where: short stacking energy: -84.157 Base-Backbone interact. energy: 0.176 local terms energy: -92.700587 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -26.608 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -268.509183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.509183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509183 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.027 local terms energy: -92.513600 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -260.996921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.996921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.996921 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.169 local terms energy: -94.232986 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.425 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -254.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.862038 (E_RNA) where: Base-Base interactions energy: -162.809 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.109 local terms energy: -91.943484 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -112.103914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.103914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.103914 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.559 local terms energy: -68.869342 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -126.866808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.866808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.866808 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -36.547 Base-Backbone interact. energy: -0.346 local terms energy: -67.817788 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -5.209 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -94.187255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.187255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.187255 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -26.334 Base-Backbone interact. energy: -0.204 local terms energy: -64.020356 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -3.380 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -97.337099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.337099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.337099 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.199 local terms energy: -50.271988 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -84.207208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207208 (E_RNA) where: Base-Base interactions energy: -23.214 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.282 local terms energy: -60.710875 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -266.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.266093 (E_RNA) where: Base-Base interactions energy: -178.900 where: short stacking energy: -84.120 Base-Backbone interact. energy: -0.138 local terms energy: -87.227656 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -265.556111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.556111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556111 (E_RNA) where: Base-Base interactions energy: -169.752 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.018 local terms energy: -95.786012 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -268.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.166378 (E_RNA) where: Base-Base interactions energy: -176.811 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.005 local terms energy: -91.350442 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -252.753088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.753088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.753088 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.093 local terms energy: -83.163773 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -24.834 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -244.967865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.967865 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.376 local terms energy: -82.485550 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -22.470 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -121.378665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.378665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.378665 (E_RNA) where: Base-Base interactions energy: -51.645 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.350 local terms energy: -69.383533 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -117.155434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155434 (E_RNA) where: Base-Base interactions energy: -58.641 where: short stacking energy: -47.242 Base-Backbone interact. energy: -0.187 local terms energy: -58.326704 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -106.269476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.269476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.269476 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -21.958 Base-Backbone interact. energy: -0.065 local terms energy: -55.964509 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -103.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.461330 (E_RNA) where: Base-Base interactions energy: -41.365 where: short stacking energy: -33.957 Base-Backbone interact. energy: -0.077 local terms energy: -62.019378 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -108.674833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.674833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.674833 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -34.532 Base-Backbone interact. energy: -0.057 local terms energy: -51.983566 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -261.275139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275139 (E_RNA) where: Base-Base interactions energy: -166.536 where: short stacking energy: -80.461 Base-Backbone interact. energy: 1.479 local terms energy: -96.218508 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -256.969940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.969940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.969940 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.006 local terms energy: -92.225823 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -26.324 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -259.901247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.901247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.901247 (E_RNA) where: Base-Base interactions energy: -167.385 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.005 local terms energy: -92.511344 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -27.903 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -250.507089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.507089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.507089 (E_RNA) where: Base-Base interactions energy: -162.957 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.012 local terms energy: -87.538261 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -243.454136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.454136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.454136 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.067 local terms energy: -79.228585 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -118.333335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333335 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.616 local terms energy: -53.159800 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -117.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.423088 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.043 local terms energy: -50.246985 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -109.463083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.463083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.463083 (E_RNA) where: Base-Base interactions energy: -48.625 where: short stacking energy: -34.011 Base-Backbone interact. energy: -0.278 local terms energy: -60.559709 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -128.483941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.483941 (E_RNA) where: Base-Base interactions energy: -63.910 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.101 local terms energy: -64.472958 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -87.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.135774 (E_RNA) where: Base-Base interactions energy: -40.654 where: short stacking energy: -30.043 Base-Backbone interact. energy: 0.650 local terms energy: -47.131637 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -273.313724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.313724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.313724 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.317 local terms energy: -94.774977 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.494 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -265.385902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.385902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.385902 (E_RNA) where: Base-Base interactions energy: -176.174 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.015 local terms energy: -89.197715 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -250.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553679 (E_RNA) where: Base-Base interactions energy: -165.366 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.093 local terms energy: -85.094434 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -250.575169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.575169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575169 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.035 local terms energy: -85.117002 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.169 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -253.016580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.016580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.016580 (E_RNA) where: Base-Base interactions energy: -162.338 where: short stacking energy: -73.431 Base-Backbone interact. energy: -0.051 local terms energy: -90.628199 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -155.851788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.851788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.851788 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -52.495 Base-Backbone interact. energy: 1.229 local terms energy: -68.011538 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.994 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -109.055149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.055149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.055149 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -33.630 Base-Backbone interact. energy: -0.016 local terms energy: -62.475172 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -101.531663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531663 (E_RNA) where: Base-Base interactions energy: -52.756 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.219 local terms energy: -48.556311 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -93.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.697902 (E_RNA) where: Base-Base interactions energy: -37.541 where: short stacking energy: -27.367 Base-Backbone interact. energy: -0.397 local terms energy: -55.760044 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -92.009105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.009105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.009105 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -34.167 Base-Backbone interact. energy: -2.175 local terms energy: -41.522973 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -272.224100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.224100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.224100 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -84.053 Base-Backbone interact. energy: -0.005 local terms energy: -95.570862 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -271.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.758189 (E_RNA) where: Base-Base interactions energy: -175.982 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.036 local terms energy: -95.740296 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -260.453187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453187 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.011 local terms energy: -89.872639 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -252.265612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.265612 (E_RNA) where: Base-Base interactions energy: -170.301 where: short stacking energy: -82.278 Base-Backbone interact. energy: 0.409 local terms energy: -82.373490 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -259.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667560 (E_RNA) where: Base-Base interactions energy: -166.186 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.079 local terms energy: -93.402223 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -26.425 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -190.347865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.347865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347865 (E_RNA) where: Base-Base interactions energy: -109.779 where: short stacking energy: -60.900 Base-Backbone interact. energy: -0.033 local terms energy: -80.535374 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -115.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439789 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.073 local terms energy: -64.771687 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -6.061 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -101.550546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550546 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.184 local terms energy: -64.028976 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -99.638974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.638974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638974 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.415 local terms energy: -61.780950 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -7.644 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -101.648532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.648532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648532 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -24.087 Base-Backbone interact. energy: -0.588 local terms energy: -61.754813 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -271.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.290342 (E_RNA) where: Base-Base interactions energy: -174.802 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.053 local terms energy: -96.435272 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -269.140309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.140309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140309 (E_RNA) where: Base-Base interactions energy: -176.915 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.080 local terms energy: -92.145288 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -259.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.958255 (E_RNA) where: Base-Base interactions energy: -170.025 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.092 local terms energy: -89.840818 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -25.808 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -252.509083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.509083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.509083 (E_RNA) where: Base-Base interactions energy: -165.105 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.022 local terms energy: -87.382308 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -243.768462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.768462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.768462 (E_RNA) where: Base-Base interactions energy: -155.554 where: short stacking energy: -72.356 Base-Backbone interact. energy: -0.118 local terms energy: -88.096418 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -197.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.140160 (E_RNA) where: Base-Base interactions energy: -118.282 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.871 local terms energy: -77.986883 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -102.644036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.644036 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.468 local terms energy: -61.919698 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -90.950600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.950600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.950600 (E_RNA) where: Base-Base interactions energy: -31.969 where: short stacking energy: -22.447 Base-Backbone interact. energy: -0.287 local terms energy: -58.694881 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -104.356086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.356086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.356086 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -36.905 Base-Backbone interact. energy: 1.254 local terms energy: -62.388104 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -85.486722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.486722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.486722 (E_RNA) where: Base-Base interactions energy: -31.449 where: short stacking energy: -26.521 Base-Backbone interact. energy: -0.164 local terms energy: -53.873516 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -270.163729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.163729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163729 (E_RNA) where: Base-Base interactions energy: -185.256 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.098 local terms energy: -84.809694 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -271.530921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.530921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.530921 (E_RNA) where: Base-Base interactions energy: -177.939 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.109 local terms energy: -93.482656 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -26.007 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -252.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.499825 (E_RNA) where: Base-Base interactions energy: -169.686 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.067 local terms energy: -82.746276 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.600 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -249.365299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.365299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.365299 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.069 local terms energy: -82.365349 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -192.174538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.174538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.174538 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -57.181 Base-Backbone interact. energy: 2.953 local terms energy: -78.414105 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -234.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093885 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.161 local terms energy: -79.829991 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -104.289638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.289638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.289638 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -17.920 Base-Backbone interact. energy: -1.637 local terms energy: -58.066229 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -100.865691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.865691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865691 (E_RNA) where: Base-Base interactions energy: -40.589 where: short stacking energy: -43.337 Base-Backbone interact. energy: -0.125 local terms energy: -60.151331 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -99.222178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.222178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.222178 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -22.565 Base-Backbone interact. energy: -0.065 local terms energy: -69.475472 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -90.975871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.975871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.975871 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.235 local terms energy: -49.494934 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -270.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.098505 (E_RNA) where: Base-Base interactions energy: -178.468 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.012 local terms energy: -91.619075 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -26.699 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -259.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948650 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.727 local terms energy: -83.113137 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -259.126830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.126830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.126830 (E_RNA) where: Base-Base interactions energy: -167.384 where: short stacking energy: -78.619 Base-Backbone interact. energy: -0.024 local terms energy: -91.719624 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.051 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -259.457291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.457291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.457291 (E_RNA) where: Base-Base interactions energy: -165.334 where: short stacking energy: -79.054 Base-Backbone interact. energy: -0.003 local terms energy: -94.120362 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -13.200 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -214.108019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.108019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.108019 (E_RNA) where: Base-Base interactions energy: -138.117 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.031 local terms energy: -75.959812 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -243.443325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.443325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.443325 (E_RNA) where: Base-Base interactions energy: -159.234 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.179 local terms energy: -84.030921 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -114.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007440 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.057 local terms energy: -64.239961 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -9.442 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -97.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.711487 (E_RNA) where: Base-Base interactions energy: -36.815 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.114 local terms energy: -60.781763 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.056 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -89.916071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.916071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.916071 (E_RNA) where: Base-Base interactions energy: -45.574 where: short stacking energy: -40.772 Base-Backbone interact. energy: -0.193 local terms energy: -44.148813 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -88.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.493498 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.056 local terms energy: -47.857696 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -10.194 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -268.925182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.925182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.925182 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -88.893 Base-Backbone interact. energy: 0.011 local terms energy: -92.611201 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -266.572160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.572160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.572160 (E_RNA) where: Base-Base interactions energy: -174.575 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.001 local terms energy: -91.996207 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -257.762956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.762956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.762956 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.032 local terms energy: -91.597317 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -246.958652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.958652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.958652 (E_RNA) where: Base-Base interactions energy: -152.428 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.001 local terms energy: -94.529126 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -207.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456506 (E_RNA) where: Base-Base interactions energy: -137.692 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.040 local terms energy: -69.724316 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -255.507612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.507612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.507612 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.056 local terms energy: -84.741163 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -23.031 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -111.408325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.408325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.408325 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -35.352 Base-Backbone interact. energy: 0.809 local terms energy: -61.112244 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -104.953375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.953375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.953375 (E_RNA) where: Base-Base interactions energy: -34.831 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.086 local terms energy: -70.036665 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -7.287 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -83.107804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.107804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.107804 (E_RNA) where: Base-Base interactions energy: -28.326 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.362 local terms energy: -54.420129 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -85.776665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.776665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.776665 (E_RNA) where: Base-Base interactions energy: -32.281 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.409 local terms energy: -53.086670 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -274.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.703101 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.096 local terms energy: -89.961351 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -276.329691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.329691 (E_RNA) where: Base-Base interactions energy: -184.778 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.633 local terms energy: -90.918825 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -26.255 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -259.721516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.721516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.721516 (E_RNA) where: Base-Base interactions energy: -178.582 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.011 local terms energy: -81.127591 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -245.495579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.495579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.495579 (E_RNA) where: Base-Base interactions energy: -158.621 where: short stacking energy: -70.159 Base-Backbone interact. energy: 1.239 local terms energy: -88.112695 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -218.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.728572 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.008 local terms energy: -77.657929 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -243.624640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624640 (E_RNA) where: Base-Base interactions energy: -156.950 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.070 local terms energy: -86.604429 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -101.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.319678 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.012 local terms energy: -63.686600 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -113.778217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.778217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.778217 (E_RNA) where: Base-Base interactions energy: -48.107 where: short stacking energy: -34.328 Base-Backbone interact. energy: 0.826 local terms energy: -66.497087 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -7.417 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -89.905060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.905060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.905060 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.171 local terms energy: -49.816209 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -89.609481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.609481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.609481 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.430 local terms energy: -52.394771 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -267.568157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.568157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.568157 (E_RNA) where: Base-Base interactions energy: -169.501 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.003 local terms energy: -98.063443 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -268.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.684365 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.013 local terms energy: -92.910834 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -248.860897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.860897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.860897 (E_RNA) where: Base-Base interactions energy: -162.962 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.227 local terms energy: -85.672283 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -257.795461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.795461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.795461 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.171 local terms energy: -92.392559 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -24.785 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -257.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.899511 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.044 local terms energy: -85.364619 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -181.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.796770 (E_RNA) where: Base-Base interactions energy: -112.628 where: short stacking energy: -54.836 Base-Backbone interact. energy: 1.652 local terms energy: -70.820204 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -14.649 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -143.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167931 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -51.326 Base-Backbone interact. energy: -0.105 local terms energy: -64.365916 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -98.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.296694 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.191 local terms energy: -58.041577 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -89.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.087531 (E_RNA) where: Base-Base interactions energy: -35.092 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.476 local terms energy: -53.519616 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -81.853602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.853602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.853602 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.512 local terms energy: -47.157978 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -272.527873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.527873 (E_RNA) where: Base-Base interactions energy: -177.508 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.003 local terms energy: -95.016677 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -266.942315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.942315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.942315 (E_RNA) where: Base-Base interactions energy: -178.255 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.005 local terms energy: -88.683246 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -26.470 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -260.681530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.681530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.681530 (E_RNA) where: Base-Base interactions energy: -172.146 where: short stacking energy: -83.204 Base-Backbone interact. energy: 0.852 local terms energy: -89.387485 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -260.536309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536309 (E_RNA) where: Base-Base interactions energy: -171.516 where: short stacking energy: -75.502 Base-Backbone interact. energy: -0.007 local terms energy: -89.014020 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -257.875399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.875399 (E_RNA) where: Base-Base interactions energy: -170.799 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.004 local terms energy: -87.072658 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.317 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -173.159929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.159929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.159929 (E_RNA) where: Base-Base interactions energy: -105.462 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.285 local terms energy: -67.412611 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -181.461133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.461133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.461133 (E_RNA) where: Base-Base interactions energy: -111.502 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.100 local terms energy: -69.859000 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -93.903997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.903997 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.024 local terms energy: -59.103990 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -105.014254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.014254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.014254 (E_RNA) where: Base-Base interactions energy: -32.766 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.120 local terms energy: -72.128350 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -7.084 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -78.590998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590998 (E_RNA) where: Base-Base interactions energy: -31.432 where: short stacking energy: -16.004 Base-Backbone interact. energy: -0.459 local terms energy: -46.700222 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -6.883 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -275.231270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.231270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.231270 (E_RNA) where: Base-Base interactions energy: -179.234 where: short stacking energy: -88.604 Base-Backbone interact. energy: 0.090 local terms energy: -96.086898 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -267.991760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.991760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.991760 (E_RNA) where: Base-Base interactions energy: -178.347 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.000 local terms energy: -89.644226 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -23.971 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -264.833393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.833393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.833393 (E_RNA) where: Base-Base interactions energy: -178.199 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.002 local terms energy: -86.632429 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -23.589 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -257.576251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576251 (E_RNA) where: Base-Base interactions energy: -168.047 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.022 local terms energy: -89.507263 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -25.851 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -249.324438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.324438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.324438 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.294 local terms energy: -85.830187 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -137.227562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.227562 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.088 local terms energy: -68.953453 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -203.578506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.578506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578506 (E_RNA) where: Base-Base interactions energy: -133.274 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.208 local terms energy: -70.096618 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -105.098971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.098971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.098971 (E_RNA) where: Base-Base interactions energy: -50.868 where: short stacking energy: -32.300 Base-Backbone interact. energy: -0.242 local terms energy: -53.988602 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -93.433648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.433648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.433648 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.274 local terms energy: -52.294047 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -12.585 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -98.123182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.123182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.123182 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -36.699 Base-Backbone interact. energy: -0.121 local terms energy: -57.749079 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -269.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.826101 (E_RNA) where: Base-Base interactions energy: -177.219 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.001 local terms energy: -92.606196 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -260.196401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.196401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.196401 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -81.889 Base-Backbone interact. energy: 1.226 local terms energy: -85.280487 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -10.134 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: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -250.995652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.995652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.995652 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.292 local terms energy: -83.875778 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -252.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.989324 (E_RNA) where: Base-Base interactions energy: -169.294 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.051 local terms energy: -83.644532 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -240.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.063303 (E_RNA) where: Base-Base interactions energy: -157.104 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.121 local terms energy: -82.838718 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -246.300122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.300122 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.005 local terms energy: -87.364785 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -18.943 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -104.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.617908 (E_RNA) where: Base-Base interactions energy: -38.261 where: short stacking energy: -29.831 Base-Backbone interact. energy: 0.238 local terms energy: -66.594554 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -104.474345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.474345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.474345 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.386 local terms energy: -60.201224 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -2.518 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -93.308161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.308161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.308161 (E_RNA) where: Base-Base interactions energy: -33.992 where: short stacking energy: -22.924 Base-Backbone interact. energy: -0.265 local terms energy: -59.050277 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -12.501 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -94.302447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.302447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.302447 (E_RNA) where: Base-Base interactions energy: -36.495 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.217 local terms energy: -57.590533 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.230 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -270.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.711960 (E_RNA) where: Base-Base interactions energy: -174.115 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.003 local terms energy: -96.594367 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -264.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.332081 (E_RNA) where: Base-Base interactions energy: -176.524 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.019 local terms energy: -87.789242 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -253.776978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776978 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.001 local terms energy: -86.502025 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -24.229 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -244.410139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410139 (E_RNA) where: Base-Base interactions energy: -164.712 where: short stacking energy: -76.031 Base-Backbone interact. energy: -0.424 local terms energy: -79.274219 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -17.747 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -257.965702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965702 (E_RNA) where: Base-Base interactions energy: -164.333 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.019 local terms energy: -93.614273 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.699 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -253.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.515050 (E_RNA) where: Base-Base interactions energy: -169.316 where: short stacking energy: -78.615 Base-Backbone interact. energy: 0.040 local terms energy: -84.238896 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -108.881210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.881210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.881210 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -41.778 Base-Backbone interact. energy: 0.093 local terms energy: -65.827818 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -100.641242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641242 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.588 local terms energy: -65.261674 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -79.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.444381 (E_RNA) where: Base-Base interactions energy: -18.657 where: short stacking energy: -13.251 Base-Backbone interact. energy: -0.278 local terms energy: -60.509394 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -95.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.578174 (E_RNA) where: Base-Base interactions energy: -37.650 where: short stacking energy: -37.850 Base-Backbone interact. energy: 2.653 local terms energy: -60.581899 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -271.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.597116 (E_RNA) where: Base-Base interactions energy: -174.699 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.050 local terms energy: -96.848079 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -27.029 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -260.621916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.621916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621916 (E_RNA) where: Base-Base interactions energy: -174.121 where: short stacking energy: -84.230 Base-Backbone interact. energy: 0.546 local terms energy: -87.046972 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -260.304129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.304129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.304129 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.004 local terms energy: -89.086465 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -260.253826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.253826 (E_RNA) where: Base-Base interactions energy: -167.682 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.002 local terms energy: -92.570483 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -223.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.203283 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.004 local terms energy: -79.230006 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -237.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.899561 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -67.434 Base-Backbone interact. energy: 0.110 local terms energy: -83.159838 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -22.402 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -107.788873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.788873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.788873 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.123 local terms energy: -56.573240 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -99.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.299011 (E_RNA) where: Base-Base interactions energy: -37.795 where: short stacking energy: -35.206 Base-Backbone interact. energy: -0.061 local terms energy: -61.443180 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -97.276012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.276012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.276012 (E_RNA) where: Base-Base interactions energy: -43.305 where: short stacking energy: -24.995 Base-Backbone interact. energy: -2.692 local terms energy: -51.278860 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -79.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.403511 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.020 local terms energy: -50.135604 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -266.418714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.418714 (E_RNA) where: Base-Base interactions energy: -173.233 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.012 local terms energy: -93.172929 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -258.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.628723 (E_RNA) where: Base-Base interactions energy: -172.320 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.030 local terms energy: -86.278368 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -14.311 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -258.391530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.391530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391530 (E_RNA) where: Base-Base interactions energy: -172.520 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.032 local terms energy: -85.839396 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -255.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108586 (E_RNA) where: Base-Base interactions energy: -175.007 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.074 local terms energy: -80.027546 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -21.800 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -237.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.547561 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -71.942 Base-Backbone interact. energy: 0.201 local terms energy: -75.457945 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -16.360 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -197.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.901241 (E_RNA) where: Base-Base interactions energy: -129.847 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.116 local terms energy: -67.938497 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -106.327626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.327626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.327626 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.122 local terms energy: -62.612352 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -103.109389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109389 (E_RNA) where: Base-Base interactions energy: -47.503 where: short stacking energy: -37.241 Base-Backbone interact. energy: -0.105 local terms energy: -55.500821 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -98.783070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783070 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.407 local terms energy: -44.078665 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -79.541749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.541749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.541749 (E_RNA) where: Base-Base interactions energy: -23.809 where: short stacking energy: -14.636 Base-Backbone interact. energy: -0.523 local terms energy: -55.210187 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -10.963 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -276.898356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898356 (E_RNA) where: Base-Base interactions energy: -181.916 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.172 local terms energy: -94.810668 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -264.595544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.595544 (E_RNA) where: Base-Base interactions energy: -169.574 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.022 local terms energy: -94.999232 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -25.007 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -265.966362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.966362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.966362 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -88.006 Base-Backbone interact. energy: -0.100 local terms energy: -88.751461 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -252.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.097349 (E_RNA) where: Base-Base interactions energy: -170.841 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.129 local terms energy: -81.127896 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -250.530313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530313 (E_RNA) where: Base-Base interactions energy: -158.895 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.103 local terms energy: -91.533283 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -186.548248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.548248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548248 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.029 local terms energy: -67.583569 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -13.018 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -97.581032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.581032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.581032 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.805 local terms energy: -57.866509 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -105.517847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.517847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517847 (E_RNA) where: Base-Base interactions energy: -41.734 where: short stacking energy: -32.060 Base-Backbone interact. energy: -0.182 local terms energy: -63.601622 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -9.454 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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -99.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.160135 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -29.913 Base-Backbone interact. energy: -0.116 local terms energy: -63.878199 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -92.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.302504 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -18.109 Base-Backbone interact. energy: 0.343 local terms energy: -51.454513 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -268.638762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.638762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638762 (E_RNA) where: Base-Base interactions energy: -178.424 where: short stacking energy: -87.949 Base-Backbone interact. energy: 1.313 local terms energy: -91.528594 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -26.010 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -260.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384380 (E_RNA) where: Base-Base interactions energy: -169.170 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.007 local terms energy: -91.207524 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -257.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.572416 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.107 local terms energy: -89.601437 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -20.473 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -258.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.943609 (E_RNA) where: Base-Base interactions energy: -169.024 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.053 local terms energy: -89.865830 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -23.977 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -248.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.078800 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.305 local terms energy: -84.733505 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -175.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.223379 (E_RNA) where: Base-Base interactions energy: -103.219 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.617 local terms energy: -71.387178 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -156.399179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.399179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.399179 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.319 local terms energy: -67.132052 where: bonds (distance) C4'-P energy: -7.073 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -94.368515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.368515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.368515 (E_RNA) where: Base-Base interactions energy: -37.628 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.005 local terms energy: -56.735650 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -12.973 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -92.853687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.853687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.853687 (E_RNA) where: Base-Base interactions energy: -31.891 where: short stacking energy: -29.689 Base-Backbone interact. energy: -0.481 local terms energy: -60.481373 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.898 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -99.114496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.114496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.114496 (E_RNA) where: Base-Base interactions energy: -34.609 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.197 local terms energy: -64.309193 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -277.332546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.332546 (E_RNA) where: Base-Base interactions energy: -184.413 where: short stacking energy: -84.542 Base-Backbone interact. energy: -0.040 local terms energy: -92.879680 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.903 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -273.422580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.422580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.422580 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.021 local terms energy: -99.341502 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -26.997 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -267.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583046 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.011 local terms energy: -94.425616 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -23.320 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -256.168796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.168796 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -81.395 Base-Backbone interact. energy: -0.023 local terms energy: -85.676138 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -250.653131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.653131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.653131 (E_RNA) where: Base-Base interactions energy: -160.573 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.012 local terms energy: -90.068365 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -167.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.705035 (E_RNA) where: Base-Base interactions energy: -97.352 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.310 local terms energy: -70.043606 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -193.524127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.524127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.524127 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.088 local terms energy: -69.531739 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -7.856 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.136 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -112.435541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.435541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.435541 (E_RNA) where: Base-Base interactions energy: -49.451 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.155 local terms energy: -62.829194 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -8.718 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -92.878012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.878012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.878012 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -29.644 Base-Backbone interact. energy: 0.312 local terms energy: -62.460299 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -90.589617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589617 (E_RNA) where: Base-Base interactions energy: -33.830 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.085 local terms energy: -56.675100 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -275.392734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.392734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.392734 (E_RNA) where: Base-Base interactions energy: -179.163 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.011 local terms energy: -96.218920 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -275.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.796779 (E_RNA) where: Base-Base interactions energy: -180.929 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.037 local terms energy: -94.831219 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -254.387759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.387759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.387759 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.080 local terms energy: -88.000935 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -23.744 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -256.700528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.700528 (E_RNA) where: Base-Base interactions energy: -170.015 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.102 local terms energy: -86.583550 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -247.392041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.392041 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.048 local terms energy: -79.874194 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -172.154972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.154972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.154972 (E_RNA) where: Base-Base interactions energy: -100.725 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.278 local terms energy: -71.152669 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -12.612 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: 452 Temperature: 1.200000 Total energy: -186.623106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623106 (E_RNA) where: Base-Base interactions energy: -113.028 where: short stacking energy: -52.653 Base-Backbone interact. energy: 0.060 local terms energy: -73.654531 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -16.538 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -95.832592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.832592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.832592 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.669 local terms energy: -54.784952 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -93.256937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.256937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.256937 (E_RNA) where: Base-Base interactions energy: -32.011 where: short stacking energy: -32.111 Base-Backbone interact. energy: -0.291 local terms energy: -60.954677 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -93.010251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.010251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.010251 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -29.340 Base-Backbone interact. energy: -0.215 local terms energy: -60.198122 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -4.677 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -270.983219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.983219 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.002 local terms energy: -93.983080 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -262.788264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.788264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.788264 (E_RNA) where: Base-Base interactions energy: -169.047 where: short stacking energy: -81.591 Base-Backbone interact. energy: 0.598 local terms energy: -94.338850 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.382 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -261.348350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.348350 (E_RNA) where: Base-Base interactions energy: -169.175 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.101 local terms energy: -92.071887 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -259.433432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.433432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.433432 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -83.935 Base-Backbone interact. energy: 0.276 local terms energy: -85.977071 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -25.903 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -241.567590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.567590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.567590 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.219 local terms energy: -85.335113 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.959 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -195.478682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478682 (E_RNA) where: Base-Base interactions energy: -114.634 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.249 local terms energy: -80.596005 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -157.361881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.361881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.361881 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.072 local terms energy: -65.058856 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -101.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641382 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -38.420 Base-Backbone interact. energy: 0.205 local terms energy: -63.426311 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -89.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937851 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.431 local terms energy: -49.671422 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -86.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.288052 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.603 local terms energy: -52.765079 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -263.371368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.371368 (E_RNA) where: Base-Base interactions energy: -174.543 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.077 local terms energy: -88.750545 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -262.663963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.663963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.663963 (E_RNA) where: Base-Base interactions energy: -171.284 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.010 local terms energy: -91.369954 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -254.963483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.963483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.963483 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.031 local terms energy: -87.529696 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -252.242041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.242041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242041 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.004 local terms energy: -91.218261 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -242.104490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104490 (E_RNA) where: Base-Base interactions energy: -159.394 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.048 local terms energy: -82.663352 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -192.049889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.049889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.049889 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.156 local terms energy: -72.916645 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -158.236381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236381 (E_RNA) where: Base-Base interactions energy: -88.202 where: short stacking energy: -45.073 Base-Backbone interact. energy: -0.607 local terms energy: -69.427147 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -8.777 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -100.851293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.851293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851293 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.356 local terms energy: -57.892925 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -1.433 tors. eta vs tors. theta energy: -7.796 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -98.934111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934111 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.580 local terms energy: -55.661361 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -103.792064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.792064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.792064 (E_RNA) where: Base-Base interactions energy: -51.330 where: short stacking energy: -32.979 Base-Backbone interact. energy: -0.285 local terms energy: -52.176818 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -277.012114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.012114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012114 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.094 local terms energy: -91.634226 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -25.345 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -263.486251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.486251 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -83.372 Base-Backbone interact. energy: -0.002 local terms energy: -94.103321 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -26.641 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -267.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.866974 (E_RNA) where: Base-Base interactions energy: -172.932 where: short stacking energy: -88.299 Base-Backbone interact. energy: 2.203 local terms energy: -97.138161 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -246.761831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.761831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761831 (E_RNA) where: Base-Base interactions energy: -159.767 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.178 local terms energy: -86.816603 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -251.894021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.894021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.894021 (E_RNA) where: Base-Base interactions energy: -170.858 where: short stacking energy: -77.863 Base-Backbone interact. energy: -0.121 local terms energy: -80.915926 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.923 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -193.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343249 (E_RNA) where: Base-Base interactions energy: -124.113 where: short stacking energy: -63.284 Base-Backbone interact. energy: -0.069 local terms energy: -69.160561 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -181.034476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.034476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.034476 (E_RNA) where: Base-Base interactions energy: -104.252 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.137 local terms energy: -76.644902 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -15.575 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -104.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.816871 (E_RNA) where: Base-Base interactions energy: -45.111 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.169 local terms energy: -59.536557 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -4.562 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -87.331867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331867 (E_RNA) where: Base-Base interactions energy: -32.460 where: short stacking energy: -29.569 Base-Backbone interact. energy: -0.107 local terms energy: -54.764008 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -0.822 tors. eta vs tors. theta energy: -6.420 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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -79.254073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.254073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.254073 (E_RNA) where: Base-Base interactions energy: -29.648 where: short stacking energy: -20.024 Base-Backbone interact. energy: -1.172 local terms energy: -48.434085 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -266.412289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.412289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412289 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.021 local terms energy: -96.069043 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.202 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -261.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.562055 (E_RNA) where: Base-Base interactions energy: -169.062 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.022 local terms energy: -92.478148 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -24.370 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -256.349147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.349147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.349147 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.013 local terms energy: -88.203318 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -5.914 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -254.562159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.562159 (E_RNA) where: Base-Base interactions energy: -164.168 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.053 local terms energy: -90.341218 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -252.574242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.574242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.574242 (E_RNA) where: Base-Base interactions energy: -167.286 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.011 local terms energy: -85.277632 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.339 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -204.512654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512654 (E_RNA) where: Base-Base interactions energy: -122.300 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.068 local terms energy: -82.143958 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.387 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -178.633415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.633415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.633415 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.612 local terms energy: -67.874142 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -13.685 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -132.893873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.893873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.893873 (E_RNA) where: Base-Base interactions energy: -77.204 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.400 local terms energy: -55.290039 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -97.014122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.014122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014122 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.069 local terms energy: -51.556174 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -4.188 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: 456 Temperature: 1.350000 Total energy: -86.026234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.026234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.026234 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -21.390 Base-Backbone interact. energy: -0.520 local terms energy: -57.537797 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -273.212896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.212896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.212896 (E_RNA) where: Base-Base interactions energy: -181.125 where: short stacking energy: -93.222 Base-Backbone interact. energy: 0.220 local terms energy: -92.307283 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -259.913224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.913224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.913224 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.461 local terms energy: -86.490220 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -250.868083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.868083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.868083 (E_RNA) where: Base-Base interactions energy: -162.921 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.057 local terms energy: -87.890297 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -250.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695753 (E_RNA) where: Base-Base interactions energy: -162.151 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.589 local terms energy: -87.955987 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -238.908694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.908694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.908694 (E_RNA) where: Base-Base interactions energy: -164.517 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.004 local terms energy: -74.387411 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -20.000 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -193.894252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.894252 (E_RNA) where: Base-Base interactions energy: -121.444 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.075 local terms energy: -72.375703 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -184.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.517814 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.348 local terms energy: -63.626825 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -177.249981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.249981 (E_RNA) where: Base-Base interactions energy: -115.832 where: short stacking energy: -54.418 Base-Backbone interact. energy: 0.567 local terms energy: -61.985251 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -103.151549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151549 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.290 local terms energy: -52.542332 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -91.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.778135 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -17.363 Base-Backbone interact. energy: -0.612 local terms energy: -65.610437 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -271.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.227668 (E_RNA) where: Base-Base interactions energy: -184.650 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.003 local terms energy: -86.574833 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -255.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.999397 (E_RNA) where: Base-Base interactions energy: -168.029 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.188 local terms energy: -87.782930 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -263.584545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.584545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.584545 (E_RNA) where: Base-Base interactions energy: -171.812 where: short stacking energy: -83.500 Base-Backbone interact. energy: -0.002 local terms energy: -91.771415 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -253.121243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.121243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.121243 (E_RNA) where: Base-Base interactions energy: -163.931 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.066 local terms energy: -89.124814 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -242.144883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.144883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.144883 (E_RNA) where: Base-Base interactions energy: -160.689 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.002 local terms energy: -81.453594 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.930 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -174.604621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.604621 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.138 local terms energy: -65.838093 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -176.075505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.075505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.075505 (E_RNA) where: Base-Base interactions energy: -97.444 where: short stacking energy: -51.298 Base-Backbone interact. energy: -0.002 local terms energy: -78.629811 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -177.461652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.461652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.461652 (E_RNA) where: Base-Base interactions energy: -107.229 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.116 local terms energy: -70.116270 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -15.273 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: 458 Temperature: 1.300000 Total energy: -107.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476768 (E_RNA) where: Base-Base interactions energy: -53.927 where: short stacking energy: -36.066 Base-Backbone interact. energy: 0.309 local terms energy: -53.858951 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -95.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.760445 (E_RNA) where: Base-Base interactions energy: -42.179 where: short stacking energy: -22.530 Base-Backbone interact. energy: 2.739 local terms energy: -56.321015 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -12.334 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -273.136387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.136387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.136387 (E_RNA) where: Base-Base interactions energy: -182.872 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.001 local terms energy: -90.264014 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -23.806 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -261.620159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.620159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.620159 (E_RNA) where: Base-Base interactions energy: -174.170 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.202 local terms energy: -87.248349 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -258.400157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.400157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.400157 (E_RNA) where: Base-Base interactions energy: -173.933 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.062 local terms energy: -84.405217 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.521 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -260.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.394763 (E_RNA) where: Base-Base interactions energy: -168.227 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.014 local terms energy: -92.153226 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -28.525 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -249.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.312512 (E_RNA) where: Base-Base interactions energy: -168.301 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.109 local terms energy: -80.903002 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -206.126868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.126868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126868 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -76.651 Base-Backbone interact. energy: -0.091 local terms energy: -78.447668 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -22.631 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -163.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.035322 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.115 local terms energy: -66.360882 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -14.863 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: 459 Temperature: 1.250000 Total energy: -174.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.236501 (E_RNA) where: Base-Base interactions energy: -108.866 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.142 local terms energy: -65.228508 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -85.672699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672699 (E_RNA) where: Base-Base interactions energy: -35.033 where: short stacking energy: -20.008 Base-Backbone interact. energy: -0.430 local terms energy: -50.210580 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -90.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.442399 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.195 local terms energy: -55.999427 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -261.599981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.599981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.599981 (E_RNA) where: Base-Base interactions energy: -173.280 where: short stacking energy: -81.562 Base-Backbone interact. energy: 0.211 local terms energy: -88.531017 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -265.447232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.447232 (E_RNA) where: Base-Base interactions energy: -168.973 where: short stacking energy: -84.452 Base-Backbone interact. energy: 2.502 local terms energy: -98.975476 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -260.977229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977229 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -84.967 Base-Backbone interact. energy: 0.478 local terms energy: -95.286288 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -252.937209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.937209 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -79.261 Base-Backbone interact. energy: -0.007 local terms energy: -85.442920 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -260.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.531202 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.034 local terms energy: -89.558311 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -186.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.068751 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -58.374 Base-Backbone interact. energy: 1.080 local terms energy: -77.796376 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -15.969 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -177.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.742939 (E_RNA) where: Base-Base interactions energy: -104.826 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.170 local terms energy: -72.746873 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -127.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.766429 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.274 local terms energy: -59.764043 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -88.772441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.772441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.772441 (E_RNA) where: Base-Base interactions energy: -31.127 where: short stacking energy: -27.765 Base-Backbone interact. energy: 0.769 local terms energy: -58.414262 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -5.188 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -93.562137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.562137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.562137 (E_RNA) where: Base-Base interactions energy: -44.772 where: short stacking energy: -31.259 Base-Backbone interact. energy: 0.419 local terms energy: -49.209726 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -268.342266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.342266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.342266 (E_RNA) where: Base-Base interactions energy: -180.293 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.174 local terms energy: -87.875308 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.705 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -269.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.059881 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.007 local terms energy: -93.026642 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -256.884508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.884508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.884508 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.011 local terms energy: -85.141426 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -26.401 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: 461 Temperature: 1.050000 Total energy: -249.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.942364 (E_RNA) where: Base-Base interactions energy: -171.884 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.059 local terms energy: -77.999633 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -249.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.453325 (E_RNA) where: Base-Base interactions energy: -170.340 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.021 local terms energy: -79.092319 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -200.455322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.455322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.455322 (E_RNA) where: Base-Base interactions energy: -127.080 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.022 local terms energy: -73.353323 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -21.273 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -151.434722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.434722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.434722 (E_RNA) where: Base-Base interactions energy: -79.428 where: short stacking energy: -44.594 Base-Backbone interact. energy: -0.232 local terms energy: -71.774123 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -96.625590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625590 (E_RNA) where: Base-Base interactions energy: -33.436 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.104 local terms energy: -63.085804 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -88.947389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.947389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947389 (E_RNA) where: Base-Base interactions energy: -36.701 where: short stacking energy: -33.283 Base-Backbone interact. energy: -0.156 local terms energy: -52.090181 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -91.294270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.294270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.294270 (E_RNA) where: Base-Base interactions energy: -30.447 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.389 local terms energy: -60.458436 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -268.205209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.205209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.205209 (E_RNA) where: Base-Base interactions energy: -172.463 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.001 local terms energy: -95.741121 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -26.950 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -263.736202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.736202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.736202 (E_RNA) where: Base-Base interactions energy: -175.568 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.002 local terms energy: -88.165651 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -27.790 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -261.919678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.919678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.919678 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.251 local terms energy: -92.788621 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.337 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -244.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.627241 (E_RNA) where: Base-Base interactions energy: -156.076 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.070 local terms energy: -88.481388 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -257.226929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.226929 (E_RNA) where: Base-Base interactions energy: -174.246 where: short stacking energy: -83.375 Base-Backbone interact. energy: 0.542 local terms energy: -83.522803 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -183.637602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.637602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.637602 (E_RNA) where: Base-Base interactions energy: -110.379 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.587 local terms energy: -72.671128 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -149.888033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.888033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.888033 (E_RNA) where: Base-Base interactions energy: -85.671 where: short stacking energy: -51.490 Base-Backbone interact. energy: 0.248 local terms energy: -64.464627 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -103.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147901 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.308 local terms energy: -57.392791 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -4.572 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -89.862555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.862555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.862555 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.146 local terms energy: -59.525957 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -85.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.210151 (E_RNA) where: Base-Base interactions energy: -33.420 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.317 local terms energy: -51.472974 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -262.331514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.331514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.331514 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.602 local terms energy: -84.674728 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -27.472 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -265.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.864135 (E_RNA) where: Base-Base interactions energy: -172.168 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.140 local terms energy: -93.556324 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -258.258570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.258570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.258570 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -82.142 Base-Backbone interact. energy: -0.027 local terms energy: -78.217393 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -25.423 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -253.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.607378 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.119 local terms energy: -84.258864 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -23.989 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -252.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.250405 (E_RNA) where: Base-Base interactions energy: -167.219 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.009 local terms energy: -85.022853 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -192.847141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.847141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.847141 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.552 local terms energy: -68.526176 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -176.775139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.775139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.775139 (E_RNA) where: Base-Base interactions energy: -102.753 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.154 local terms energy: -73.867284 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -98.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301893 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.042 local terms energy: -61.219816 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -90.009773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.009773 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -32.290 Base-Backbone interact. energy: -0.280 local terms energy: -46.268355 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -84.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521475 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.087 local terms energy: -38.777863 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -2.120 tors. eta vs tors. theta energy: -1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -269.498924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.498924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.498924 (E_RNA) where: Base-Base interactions energy: -179.700 where: short stacking energy: -75.720 Base-Backbone interact. energy: -1.127 local terms energy: -88.672357 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -265.025349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.025349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.025349 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.545 local terms energy: -88.610827 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -25.845 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: 464 Temperature: 1.000000 Total energy: -258.494529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.494529 (E_RNA) where: Base-Base interactions energy: -175.695 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.081 local terms energy: -82.718365 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -250.659095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.659095 (E_RNA) where: Base-Base interactions energy: -166.721 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.112 local terms energy: -83.826095 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -245.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342943 (E_RNA) where: Base-Base interactions energy: -160.997 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.081 local terms energy: -84.265816 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -194.944793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.944793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.944793 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.155 local terms energy: -74.273622 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -169.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.145937 (E_RNA) where: Base-Base interactions energy: -95.776 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.122 local terms energy: -73.248387 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -110.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.054329 (E_RNA) where: Base-Base interactions energy: -53.108 where: short stacking energy: -40.921 Base-Backbone interact. energy: 0.157 local terms energy: -57.102949 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -99.762403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.762403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.762403 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -27.701 Base-Backbone interact. energy: -0.432 local terms energy: -57.041526 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -87.707289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.707289 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.307 local terms energy: -57.050463 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -8.996 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -270.318761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.318761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318761 (E_RNA) where: Base-Base interactions energy: -176.496 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.094 local terms energy: -93.729244 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -272.494721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.494721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494721 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.002 local terms energy: -90.516283 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -25.064 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -258.018379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.018379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.018379 (E_RNA) where: Base-Base interactions energy: -169.069 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.050 local terms energy: -88.899845 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -243.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.608391 (E_RNA) where: Base-Base interactions energy: -154.532 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.237 local terms energy: -88.839020 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -21.986 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -253.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.715187 (E_RNA) where: Base-Base interactions energy: -164.039 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.079 local terms energy: -89.597178 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -190.719860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.719860 (E_RNA) where: Base-Base interactions energy: -125.782 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.137 local terms energy: -64.800381 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -150.654770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.654770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.654770 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -43.825 Base-Backbone interact. energy: -0.152 local terms energy: -61.945710 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -113.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.352284 (E_RNA) where: Base-Base interactions energy: -55.012 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.090 local terms energy: -58.249856 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -87.470568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.470568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.470568 (E_RNA) where: Base-Base interactions energy: -24.389 where: short stacking energy: -24.389 Base-Backbone interact. energy: 1.283 local terms energy: -64.364767 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -16.286 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: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -85.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.385467 (E_RNA) where: Base-Base interactions energy: -20.451 where: short stacking energy: -18.639 Base-Backbone interact. energy: -0.324 local terms energy: -64.610182 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -266.852564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.852564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.852564 (E_RNA) where: Base-Base interactions energy: -173.374 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.016 local terms energy: -93.462631 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -26.018 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: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -260.263903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.263903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.263903 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.034 local terms energy: -89.217387 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.151 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -252.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.611305 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.006 local terms energy: -79.251699 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.052 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -252.310807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.310807 (E_RNA) where: Base-Base interactions energy: -157.248 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.020 local terms energy: -95.042429 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -25.631 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -236.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.517014 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.007 local terms energy: -79.069763 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -246.997975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997975 (E_RNA) where: Base-Base interactions energy: -159.462 where: short stacking energy: -81.271 Base-Backbone interact. energy: -0.589 local terms energy: -86.946716 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -168.919179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.919179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.919179 (E_RNA) where: Base-Base interactions energy: -90.146 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.763 local terms energy: -78.009885 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -114.437038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.437038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.437038 (E_RNA) where: Base-Base interactions energy: -48.399 where: short stacking energy: -39.329 Base-Backbone interact. energy: -1.319 local terms energy: -64.718928 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -106.221086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221086 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.756 local terms energy: -63.827297 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -91.704423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.704423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.704423 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -33.593 Base-Backbone interact. energy: 0.546 local terms energy: -54.913165 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -269.387217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.387217 (E_RNA) where: Base-Base interactions energy: -178.443 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.026 local terms energy: -90.917790 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -261.840051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.840051 (E_RNA) where: Base-Base interactions energy: -168.254 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.715 local terms energy: -92.871025 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -241.449809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.449809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.449809 (E_RNA) where: Base-Base interactions energy: -154.921 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.084 local terms energy: -86.445202 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -256.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.050219 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -84.976 Base-Backbone interact. energy: 1.234 local terms energy: -89.310724 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -253.802320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.802320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.802320 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -70.566 Base-Backbone interact. energy: -0.034 local terms energy: -90.505696 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.214 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -253.256777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.256777 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.078 local terms energy: -85.476723 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -140.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020094 (E_RNA) where: Base-Base interactions energy: -77.836 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.206 local terms energy: -61.978564 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -6.533 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -112.862841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.862841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.862841 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -38.824 Base-Backbone interact. energy: 1.677 local terms energy: -74.927267 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -102.090199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.090199 (E_RNA) where: Base-Base interactions energy: -44.947 where: short stacking energy: -18.584 Base-Backbone interact. energy: -0.562 local terms energy: -56.581089 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -104.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.560979 (E_RNA) where: Base-Base interactions energy: -31.702 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.200 local terms energy: -72.658858 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -12.293 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -265.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497916 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.010 local terms energy: -88.101635 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -264.429607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429607 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.092 local terms energy: -91.697429 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -23.229 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -259.784304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.784304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.784304 (E_RNA) where: Base-Base interactions energy: -172.642 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.087 local terms energy: -87.055239 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -254.196310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.196310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.196310 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.026 local terms energy: -89.711041 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -248.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.627946 (E_RNA) where: Base-Base interactions energy: -162.800 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.007 local terms energy: -85.820685 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -24.759 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -252.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.008080 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.708 local terms energy: -88.285099 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -22.397 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -146.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.527883 (E_RNA) where: Base-Base interactions energy: -90.045 where: short stacking energy: -31.687 Base-Backbone interact. energy: -1.102 local terms energy: -55.381541 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -7.466 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -104.058162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.058162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.058162 (E_RNA) where: Base-Base interactions energy: -38.767 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.053 local terms energy: -65.238746 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.090 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -96.377854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.377854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.377854 (E_RNA) where: Base-Base interactions energy: -33.622 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.033 local terms energy: -62.722702 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -8.461 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -94.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.460653 (E_RNA) where: Base-Base interactions energy: -37.657 where: short stacking energy: -37.657 Base-Backbone interact. energy: -1.146 local terms energy: -55.657480 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -259.742297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.742297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.742297 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.036 local terms energy: -82.154642 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -22.871 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -259.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.937484 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.011 local terms energy: -95.475527 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -25.522 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: 469 Temperature: 1.000000 Total energy: -269.036141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.036141 (E_RNA) where: Base-Base interactions energy: -176.944 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.013 local terms energy: -92.078745 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -26.182 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -254.604319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.604319 (E_RNA) where: Base-Base interactions energy: -169.040 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.035 local terms energy: -85.529644 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -9.634 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -258.134858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.134858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.134858 (E_RNA) where: Base-Base interactions energy: -163.528 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.003 local terms energy: -94.603283 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -13.432 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -239.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882170 (E_RNA) where: Base-Base interactions energy: -154.135 where: short stacking energy: -75.632 Base-Backbone interact. energy: -0.381 local terms energy: -85.366074 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -22.317 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -144.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.212610 (E_RNA) where: Base-Base interactions energy: -79.068 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.111 local terms energy: -65.032757 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -95.634266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.634266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.634266 (E_RNA) where: Base-Base interactions energy: -43.498 where: short stacking energy: -32.717 Base-Backbone interact. energy: 0.281 local terms energy: -52.417175 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -94.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.434567 (E_RNA) where: Base-Base interactions energy: -42.777 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.028 local terms energy: -51.629065 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -4.408 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -99.818045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.818045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.818045 (E_RNA) where: Base-Base interactions energy: -44.704 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.166 local terms energy: -54.947594 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -271.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.443431 (E_RNA) where: Base-Base interactions energy: -181.759 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.001 local terms energy: -89.683560 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -23.235 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -259.463649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.463649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.463649 (E_RNA) where: Base-Base interactions energy: -165.723 where: short stacking energy: -84.240 Base-Backbone interact. energy: -0.325 local terms energy: -93.415860 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.291 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -258.456899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.456899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.456899 (E_RNA) where: Base-Base interactions energy: -169.116 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.015 local terms energy: -89.325800 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -256.727225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.727225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.727225 (E_RNA) where: Base-Base interactions energy: -169.758 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.122 local terms energy: -86.846421 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -252.214045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.214045 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.099 local terms energy: -82.927613 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -24.861 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -241.070212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.070212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.070212 (E_RNA) where: Base-Base interactions energy: -151.171 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.208 local terms energy: -89.690999 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -24.182 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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -151.178521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178521 (E_RNA) where: Base-Base interactions energy: -78.429 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.844 local terms energy: -71.905254 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -102.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.152314 (E_RNA) where: Base-Base interactions energy: -39.359 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.115 local terms energy: -62.678518 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -8.619 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -92.860035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.860035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.860035 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -35.939 Base-Backbone interact. energy: -0.088 local terms energy: -53.865341 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -8.620 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -88.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.842483 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -30.221 Base-Backbone interact. energy: -0.346 local terms energy: -54.535347 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -9.874 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -270.006630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.006630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.006630 (E_RNA) where: Base-Base interactions energy: -180.347 where: short stacking energy: -87.144 Base-Backbone interact. energy: 0.783 local terms energy: -90.442702 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -262.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.001397 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -83.975 Base-Backbone interact. energy: -0.005 local terms energy: -92.633011 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.325 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -260.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043083 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.010 local terms energy: -89.836496 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -253.438894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.438894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.438894 (E_RNA) where: Base-Base interactions energy: -169.850 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.029 local terms energy: -83.559938 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -236.878118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.878118 (E_RNA) where: Base-Base interactions energy: -155.593 where: short stacking energy: -71.498 Base-Backbone interact. energy: -0.029 local terms energy: -81.255470 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.369 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -247.644759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644759 (E_RNA) where: Base-Base interactions energy: -162.727 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.125 local terms energy: -84.792244 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -102.496500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.496500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.496500 (E_RNA) where: Base-Base interactions energy: -36.180 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.262 local terms energy: -66.054895 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -104.105948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.105948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.105948 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.091 local terms energy: -61.330584 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -89.679070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.679070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.679070 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.263 local terms energy: -57.092262 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -81.358696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.358696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.358696 (E_RNA) where: Base-Base interactions energy: -27.733 where: short stacking energy: -25.486 Base-Backbone interact. energy: -1.895 local terms energy: -51.731140 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.295 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -269.133389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.133389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.133389 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.011 local terms energy: -96.964398 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -13.969 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -261.226072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.226072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.226072 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -84.631 Base-Backbone interact. energy: -0.029 local terms energy: -84.778960 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -263.658666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.658666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.658666 (E_RNA) where: Base-Base interactions energy: -172.301 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.024 local terms energy: -91.333925 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -25.598 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -261.718870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.718870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.718870 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.671 local terms energy: -85.917118 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -251.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.207259 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.001 local terms energy: -86.588637 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -235.609586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.609586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.609586 (E_RNA) where: Base-Base interactions energy: -165.888 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.115 local terms energy: -69.606942 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -125.117500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117500 (E_RNA) where: Base-Base interactions energy: -66.728 where: short stacking energy: -31.400 Base-Backbone interact. energy: 0.229 local terms energy: -58.618440 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -5.976 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -125.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.798064 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.184 local terms energy: -60.515650 where: bonds (distance) C4'-P energy: -7.096 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -86.451239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.451239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.451239 (E_RNA) where: Base-Base interactions energy: -32.229 where: short stacking energy: -23.811 Base-Backbone interact. energy: 3.456 local terms energy: -57.677994 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -79.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.606168 (E_RNA) where: Base-Base interactions energy: -40.517 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.263 local terms energy: -38.826103 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: 2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -268.688293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.688293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.688293 (E_RNA) where: Base-Base interactions energy: -173.207 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.005 local terms energy: -95.476622 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -254.138462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.138462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.138462 (E_RNA) where: Base-Base interactions energy: -161.881 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.211 local terms energy: -92.046922 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -257.483498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483498 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -79.301 Base-Backbone interact. energy: -0.008 local terms energy: -92.059513 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -253.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.895694 (E_RNA) where: Base-Base interactions energy: -165.751 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.140 local terms energy: -88.005448 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.670 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -250.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.648282 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.347 local terms energy: -83.772942 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -23.750 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -221.634620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.634620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.634620 (E_RNA) where: Base-Base interactions energy: -143.551 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.111 local terms energy: -77.972424 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.335 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -111.211107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.211107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.211107 (E_RNA) where: Base-Base interactions energy: -50.284 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.055 local terms energy: -60.871885 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -9.379 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -98.027293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.027293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.027293 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -23.720 Base-Backbone interact. energy: -0.327 local terms energy: -53.734193 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -104.998499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998499 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.901 local terms energy: -65.358241 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -90.677055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.677055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.677055 (E_RNA) where: Base-Base interactions energy: -27.448 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.117 local terms energy: -63.111979 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -269.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.201958 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.015 local terms energy: -93.417547 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -25.199 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -265.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.224801 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.172 local terms energy: -93.679257 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -257.931288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.931288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.931288 (E_RNA) where: Base-Base interactions energy: -166.267 where: short stacking energy: -80.530 Base-Backbone interact. energy: 1.024 local terms energy: -92.688025 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -259.479188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.479188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.479188 (E_RNA) where: Base-Base interactions energy: -171.473 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.003 local terms energy: -88.003431 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -28.368 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -249.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.607816 (E_RNA) where: Base-Base interactions energy: -161.479 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.339 local terms energy: -87.789392 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -238.454742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.454742 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.078 local terms energy: -77.544166 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -18.295 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -115.914433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.914433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.914433 (E_RNA) where: Base-Base interactions energy: -53.427 where: short stacking energy: -41.532 Base-Backbone interact. energy: -0.104 local terms energy: -62.383541 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -91.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.178357 (E_RNA) where: Base-Base interactions energy: -29.567 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.053 local terms energy: -61.557562 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -98.528532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.528532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528532 (E_RNA) where: Base-Base interactions energy: -46.769 where: short stacking energy: -32.145 Base-Backbone interact. energy: 2.756 local terms energy: -54.515834 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -84.062524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.062524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.062524 (E_RNA) where: Base-Base interactions energy: -27.922 where: short stacking energy: -22.278 Base-Backbone interact. energy: 0.715 local terms energy: -56.855640 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: 4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -274.608462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608462 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.079 local terms energy: -94.322909 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -24.084 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: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -262.435020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.435020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.435020 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -81.905 Base-Backbone interact. energy: -0.886 local terms energy: -82.662184 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -27.136 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: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -257.656116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.656116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.656116 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -78.199 Base-Backbone interact. energy: -0.003 local terms energy: -92.672988 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -23.816 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -257.558357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558357 (E_RNA) where: Base-Base interactions energy: -172.710 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.001 local terms energy: -84.847349 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -24.064 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -248.120315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.120315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.120315 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.129 local terms energy: -86.747053 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -26.409 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -238.734380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.734380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.734380 (E_RNA) where: Base-Base interactions energy: -154.275 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.063 local terms energy: -84.396868 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -119.784753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784753 (E_RNA) where: Base-Base interactions energy: -56.306 where: short stacking energy: -39.977 Base-Backbone interact. energy: 0.291 local terms energy: -63.770131 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -112.563608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.563608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.563608 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.398 local terms energy: -68.935954 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -81.687947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.687947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.687947 (E_RNA) where: Base-Base interactions energy: -25.081 where: short stacking energy: -21.394 Base-Backbone interact. energy: 0.570 local terms energy: -57.176961 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -10.972 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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -97.404240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404240 (E_RNA) where: Base-Base interactions energy: -39.795 where: short stacking energy: -39.795 Base-Backbone interact. energy: 0.803 local terms energy: -58.411695 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -272.354672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.354672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.354672 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -84.126 Base-Backbone interact. energy: 0.440 local terms energy: -98.326067 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -272.668109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.668109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.668109 (E_RNA) where: Base-Base interactions energy: -181.994 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.007 local terms energy: -90.667379 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -270.085256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.085256 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.007 local terms energy: -93.225042 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.703 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -250.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.581881 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.221 local terms energy: -87.221119 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -243.304721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.304721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.304721 (E_RNA) where: Base-Base interactions energy: -155.816 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.061 local terms energy: -87.427821 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -21.823 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -246.100197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.100197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.100197 (E_RNA) where: Base-Base interactions energy: -160.734 where: short stacking energy: -78.351 Base-Backbone interact. energy: -0.010 local terms energy: -85.355514 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -107.869233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.869233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.869233 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.305 local terms energy: -66.271156 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -117.967497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.967497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.967497 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -34.969 Base-Backbone interact. energy: -1.011 local terms energy: -49.473031 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -117.831020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.831020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.831020 (E_RNA) where: Base-Base interactions energy: -56.869 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.107 local terms energy: -60.855121 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -98.997007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.997007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.997007 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -22.942 Base-Backbone interact. energy: -0.293 local terms energy: -60.854212 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -273.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.097640 (E_RNA) where: Base-Base interactions energy: -181.180 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.009 local terms energy: -91.908782 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -261.552114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.552114 (E_RNA) where: Base-Base interactions energy: -175.698 where: short stacking energy: -83.330 Base-Backbone interact. energy: 0.105 local terms energy: -85.958518 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -263.234730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.234730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.234730 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.005 local terms energy: -88.593945 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -246.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.911614 (E_RNA) where: Base-Base interactions energy: -160.550 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.905 local terms energy: -85.457001 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -251.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.044472 (E_RNA) where: Base-Base interactions energy: -167.580 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.099 local terms energy: -83.365949 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -230.232008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.232008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.232008 (E_RNA) where: Base-Base interactions energy: -153.119 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.238 local terms energy: -76.874685 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -20.830 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -105.077674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077674 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.298 local terms energy: -67.877352 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -4.992 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: 477 Temperature: 1.250000 Total energy: -97.945861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.945861 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.133 local terms energy: -54.190596 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -92.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.458015 (E_RNA) where: Base-Base interactions energy: -37.858 where: short stacking energy: -29.877 Base-Backbone interact. energy: 0.695 local terms energy: -55.294304 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: 0.854 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -92.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.827363 (E_RNA) where: Base-Base interactions energy: -35.783 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.314 local terms energy: -56.730261 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -271.219911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219911 (E_RNA) where: Base-Base interactions energy: -181.617 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.092 local terms energy: -89.510572 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -264.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344020 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -77.808 Base-Backbone interact. energy: 1.179 local terms energy: -95.877591 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -254.929554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.929554 (E_RNA) where: Base-Base interactions energy: -172.077 where: short stacking energy: -74.903 Base-Backbone interact. energy: -0.106 local terms energy: -82.745763 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -23.293 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -247.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.822202 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.167 local terms energy: -85.417204 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -245.133504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.133504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133504 (E_RNA) where: Base-Base interactions energy: -161.650 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.061 local terms energy: -83.422311 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -235.718485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.718485 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -70.650 Base-Backbone interact. energy: -0.022 local terms energy: -79.384180 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -129.785472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.785472 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -28.284 Base-Backbone interact. energy: -1.028 local terms energy: -56.791348 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -2.261 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -107.298761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.298761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.298761 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.832 local terms energy: -61.834146 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -92.118954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.118954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.118954 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.232 local terms energy: -47.507657 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -92.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205162 (E_RNA) where: Base-Base interactions energy: -34.007 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.127 local terms energy: -58.070962 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -273.670348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.670348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.670348 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.051 local terms energy: -97.707905 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -269.315268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.315268 (E_RNA) where: Base-Base interactions energy: -171.503 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.038 local terms energy: -97.774040 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -268.630490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.630490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.630490 (E_RNA) where: Base-Base interactions energy: -179.642 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.126 local terms energy: -88.862471 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -240.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.799655 (E_RNA) where: Base-Base interactions energy: -164.836 where: short stacking energy: -78.993 Base-Backbone interact. energy: 0.581 local terms energy: -76.545475 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -19.901 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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -252.819369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.819369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819369 (E_RNA) where: Base-Base interactions energy: -166.160 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.002 local terms energy: -86.657547 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -238.654452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.654452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.654452 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.082 local terms energy: -89.839157 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -110.413580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.413580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.413580 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -40.317 Base-Backbone interact. energy: -0.276 local terms energy: -64.582744 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -9.140 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -116.000940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.000940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.000940 (E_RNA) where: Base-Base interactions energy: -51.904 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.121 local terms energy: -63.976193 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -11.143 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -91.011072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.011072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.011072 (E_RNA) where: Base-Base interactions energy: -35.293 where: short stacking energy: -31.786 Base-Backbone interact. energy: -0.482 local terms energy: -55.236231 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -5.518 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -78.698621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.698621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.698621 (E_RNA) where: Base-Base interactions energy: -27.383 where: short stacking energy: -16.162 Base-Backbone interact. energy: -0.754 local terms energy: -50.562102 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -276.321911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.321911 (E_RNA) where: Base-Base interactions energy: -182.293 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.016 local terms energy: -94.012602 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -265.221970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.221970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.221970 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.001 local terms energy: -96.296252 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -258.247642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.247642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.247642 (E_RNA) where: Base-Base interactions energy: -166.073 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.108 local terms energy: -92.067247 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.629 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -255.257171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.257171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.257171 (E_RNA) where: Base-Base interactions energy: -165.884 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.011 local terms energy: -89.362476 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -243.996970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.996970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.996970 (E_RNA) where: Base-Base interactions energy: -164.409 where: short stacking energy: -76.464 Base-Backbone interact. energy: -1.614 local terms energy: -77.974005 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -238.515180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.515180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.515180 (E_RNA) where: Base-Base interactions energy: -167.273 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.007 local terms energy: -71.235375 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -106.975980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975980 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -36.239 Base-Backbone interact. energy: -0.206 local terms energy: -56.432645 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -4.799 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -112.051971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.051971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.051971 (E_RNA) where: Base-Base interactions energy: -56.644 where: short stacking energy: -36.478 Base-Backbone interact. energy: 0.001 local terms energy: -55.409240 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -90.607832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.607832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.607832 (E_RNA) where: Base-Base interactions energy: -47.960 where: short stacking energy: -22.390 Base-Backbone interact. energy: -0.347 local terms energy: -42.300730 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -6.546 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -92.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.494885 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.321 local terms energy: -52.541435 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -276.525622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.525622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.525622 (E_RNA) where: Base-Base interactions energy: -178.502 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.001 local terms energy: -98.022462 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -261.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994398 (E_RNA) where: Base-Base interactions energy: -171.858 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.229 local terms energy: -89.907041 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -24.092 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -251.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573795 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.102 local terms energy: -93.169208 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -22.787 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -256.172719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.172719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.172719 (E_RNA) where: Base-Base interactions energy: -165.617 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.147 local terms energy: -90.408900 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -21.554 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -251.003403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.003403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.003403 (E_RNA) where: Base-Base interactions energy: -167.740 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.012 local terms energy: -83.252048 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -242.522167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.522167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.522167 (E_RNA) where: Base-Base interactions energy: -159.761 where: short stacking energy: -81.590 Base-Backbone interact. energy: 1.019 local terms energy: -83.780075 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -27.496 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -111.281882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281882 (E_RNA) where: Base-Base interactions energy: -56.734 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.235 local terms energy: -54.312809 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -110.195839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.195839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.195839 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -33.693 Base-Backbone interact. energy: 0.425 local terms energy: -49.174194 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -91.667468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667468 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.116 local terms energy: -57.202683 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -7.400 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -84.688448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.688448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.688448 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.240 local terms energy: -48.308146 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -3.341 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -271.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.628154 (E_RNA) where: Base-Base interactions energy: -178.735 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.101 local terms energy: -92.791682 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -22.406 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -262.563830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.563830 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -82.726 Base-Backbone interact. energy: 0.444 local terms energy: -94.852767 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.785 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -255.152604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.152604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.152604 (E_RNA) where: Base-Base interactions energy: -172.391 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.005 local terms energy: -82.756469 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -256.860092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.860092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.860092 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.018 local terms energy: -91.023895 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.977 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -247.266799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.266799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.266799 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.066 local terms energy: -80.649445 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -23.674 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -246.571996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.571996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571996 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.080 local terms energy: -82.178647 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -98.130052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.130052 (E_RNA) where: Base-Base interactions energy: -44.086 where: short stacking energy: -38.300 Base-Backbone interact. energy: 0.035 local terms energy: -54.078876 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -106.593595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.593595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.593595 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -34.316 Base-Backbone interact. energy: -0.435 local terms energy: -69.130559 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -89.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.490026 (E_RNA) where: Base-Base interactions energy: -25.283 where: short stacking energy: -23.775 Base-Backbone interact. energy: -0.142 local terms energy: -64.064753 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -87.124538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.124538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.124538 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.123 local terms energy: -54.876083 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -268.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.434138 (E_RNA) where: Base-Base interactions energy: -173.133 where: short stacking energy: -87.047 Base-Backbone interact. energy: -0.001 local terms energy: -95.299465 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.430 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -267.728446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.728446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.728446 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -82.769 Base-Backbone interact. energy: -0.006 local terms energy: -91.910506 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -251.906959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.906959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.906959 (E_RNA) where: Base-Base interactions energy: -164.062 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.137 local terms energy: -87.707368 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -21.554 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -246.166763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.166763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.166763 (E_RNA) where: Base-Base interactions energy: -161.429 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.048 local terms energy: -84.689705 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -243.823939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.823939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.823939 (E_RNA) where: Base-Base interactions energy: -164.379 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.020 local terms energy: -79.425202 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.776 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -244.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.040142 (E_RNA) where: Base-Base interactions energy: -159.952 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.219 local terms energy: -83.868698 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -111.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563607 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.834 local terms energy: -64.168590 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -2.305 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -99.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.185599 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.057 local terms energy: -56.029448 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -94.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592425 (E_RNA) where: Base-Base interactions energy: -31.486 where: short stacking energy: -33.004 Base-Backbone interact. energy: -1.065 local terms energy: -62.041144 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -96.253827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.253827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.253827 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.725 local terms energy: -54.517059 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -269.503883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.503883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.503883 (E_RNA) where: Base-Base interactions energy: -174.453 where: short stacking energy: -82.447 Base-Backbone interact. energy: 0.634 local terms energy: -95.685228 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -265.666030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.666030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.666030 (E_RNA) where: Base-Base interactions energy: -179.258 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.051 local terms energy: -86.357573 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -264.580072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.580072 (E_RNA) where: Base-Base interactions energy: -175.428 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.253 local terms energy: -88.898931 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -231.808686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808686 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -71.194 Base-Backbone interact. energy: -0.038 local terms energy: -73.367002 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -251.954000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.954000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.954000 (E_RNA) where: Base-Base interactions energy: -172.856 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.211 local terms energy: -78.886784 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -248.738480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.738480 (E_RNA) where: Base-Base interactions energy: -159.162 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.003 local terms energy: -89.573189 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -120.775311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.775311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.775311 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.428 local terms energy: -67.206391 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -99.320744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.320744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.320744 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.245 local terms energy: -62.290779 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -87.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.184370 (E_RNA) where: Base-Base interactions energy: -32.092 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.133 local terms energy: -54.959440 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -85.898251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.898251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.898251 (E_RNA) where: Base-Base interactions energy: -28.491 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.119 local terms energy: -57.288151 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -272.826291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.826291 (E_RNA) where: Base-Base interactions energy: -177.573 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.000 local terms energy: -95.253386 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -25.871 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -263.577114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.577114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.577114 (E_RNA) where: Base-Base interactions energy: -167.284 where: short stacking energy: -79.244 Base-Backbone interact. energy: -0.037 local terms energy: -96.255790 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -264.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924146 (E_RNA) where: Base-Base interactions energy: -180.808 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.006 local terms energy: -84.110611 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -242.313935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.313935 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -79.356 Base-Backbone interact. energy: -0.063 local terms energy: -82.113669 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -253.771414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.771414 (E_RNA) where: Base-Base interactions energy: -160.699 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.004 local terms energy: -93.068138 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.972 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: 485 Temperature: 1.150000 Total energy: -237.360735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360735 (E_RNA) where: Base-Base interactions energy: -152.329 where: short stacking energy: -76.970 Base-Backbone interact. energy: -0.277 local terms energy: -84.754988 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -102.595983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.595983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.595983 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -37.591 Base-Backbone interact. energy: 0.403 local terms energy: -52.950689 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -0.584 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -102.678587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678587 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.804 local terms energy: -67.130333 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -93.933421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.933421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.933421 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -24.672 Base-Backbone interact. energy: 0.024 local terms energy: -54.778095 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -12.434 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -89.144067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.144067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.144067 (E_RNA) where: Base-Base interactions energy: -35.844 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.069 local terms energy: -53.231402 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -276.459342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459342 (E_RNA) where: Base-Base interactions energy: -177.786 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.240 local terms energy: -98.432930 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -269.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.061943 (E_RNA) where: Base-Base interactions energy: -178.443 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.013 local terms energy: -90.605600 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -267.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.208582 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.009 local terms energy: -88.106958 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -248.450052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.450052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450052 (E_RNA) where: Base-Base interactions energy: -158.092 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.010 local terms energy: -90.347802 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -23.212 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: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -240.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.187200 (E_RNA) where: Base-Base interactions energy: -158.572 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.019 local terms energy: -81.596853 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -244.698897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.698897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.698897 (E_RNA) where: Base-Base interactions energy: -158.007 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.167 local terms energy: -86.525669 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.588 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -119.985002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.985002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.985002 (E_RNA) where: Base-Base interactions energy: -55.410 where: short stacking energy: -55.410 Base-Backbone interact. energy: -0.019 local terms energy: -64.556701 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -106.983798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.983798 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -42.039 Base-Backbone interact. energy: -0.061 local terms energy: -63.044882 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -102.226532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.226532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.226532 (E_RNA) where: Base-Base interactions energy: -48.390 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.321 local terms energy: -53.515783 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -93.512422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.512422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.512422 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -26.110 Base-Backbone interact. energy: -0.120 local terms energy: -56.381249 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -266.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454852 (E_RNA) where: Base-Base interactions energy: -174.069 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.005 local terms energy: -92.380628 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -262.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.829255 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.007 local terms energy: -92.585447 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -265.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.027996 (E_RNA) where: Base-Base interactions energy: -176.466 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.413 local terms energy: -88.148629 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -259.322677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.322677 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.001 local terms energy: -94.362629 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -249.499856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.499856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.499856 (E_RNA) where: Base-Base interactions energy: -171.435 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.297 local terms energy: -77.768023 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -240.451759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.451759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.451759 (E_RNA) where: Base-Base interactions energy: -158.598 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.167 local terms energy: -81.687361 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -124.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962509 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -39.272 Base-Backbone interact. energy: -0.019 local terms energy: -70.533843 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -12.121 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -106.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.627191 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.407 local terms energy: -63.803909 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.662 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -99.923836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.923836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.923836 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.204 local terms energy: -56.665021 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -13.764 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -93.856455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.856455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.856455 (E_RNA) where: Base-Base interactions energy: -30.752 where: short stacking energy: -28.501 Base-Backbone interact. energy: -0.506 local terms energy: -62.598691 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -265.199631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.199631 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.000 local terms energy: -93.172975 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.494 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -264.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.294300 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.004 local terms energy: -92.883646 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -258.387663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.387663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.387663 (E_RNA) where: Base-Base interactions energy: -172.594 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.169 local terms energy: -85.624839 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -255.141750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.141750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.141750 (E_RNA) where: Base-Base interactions energy: -169.027 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.100 local terms energy: -86.015399 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -247.027434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.027434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.027434 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -65.196 Base-Backbone interact. energy: -0.140 local terms energy: -88.422271 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -240.423939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.423939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.423939 (E_RNA) where: Base-Base interactions energy: -153.539 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.256 local terms energy: -86.629304 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -105.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707555 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.102 local terms energy: -62.571331 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -111.380824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.380824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.380824 (E_RNA) where: Base-Base interactions energy: -40.273 where: short stacking energy: -26.867 Base-Backbone interact. energy: -0.100 local terms energy: -71.008298 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -98.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068419 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.279 local terms energy: -60.612228 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -12.761 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -99.273810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.273810 (E_RNA) where: Base-Base interactions energy: -46.057 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.496 local terms energy: -52.720952 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -270.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.005978 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.003 local terms energy: -94.487196 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -24.075 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -260.731607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731607 (E_RNA) where: Base-Base interactions energy: -179.895 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.001 local terms energy: -80.835385 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -22.635 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -246.581249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.581249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.581249 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.034 local terms energy: -81.566125 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -255.257071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.257071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.257071 (E_RNA) where: Base-Base interactions energy: -169.799 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.012 local terms energy: -85.445963 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -245.066185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.066185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.066185 (E_RNA) where: Base-Base interactions energy: -165.090 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.001 local terms energy: -79.974770 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -21.020 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: 489 Temperature: 1.150000 Total energy: -232.871597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.871597 (E_RNA) where: Base-Base interactions energy: -157.831 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.092 local terms energy: -74.947739 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -107.353982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353982 (E_RNA) where: Base-Base interactions energy: -50.455 where: short stacking energy: -42.306 Base-Backbone interact. energy: 0.815 local terms energy: -57.713466 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -95.570319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570319 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -34.425 Base-Backbone interact. energy: 0.165 local terms energy: -56.417608 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -89.998685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.998685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998685 (E_RNA) where: Base-Base interactions energy: -24.781 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.490 local terms energy: -64.728449 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -90.226355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226355 (E_RNA) where: Base-Base interactions energy: -33.140 where: short stacking energy: -32.651 Base-Backbone interact. energy: 0.206 local terms energy: -57.292616 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -275.206207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.206207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.206207 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -92.536 Base-Backbone interact. energy: -0.043 local terms energy: -99.840228 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -16.791 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -268.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.720169 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.077 local terms energy: -92.671902 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -264.800828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.800828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.800828 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.178 local terms energy: -91.870026 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -257.634635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.634635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.634635 (E_RNA) where: Base-Base interactions energy: -162.767 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.041 local terms energy: -94.827113 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.006 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -244.187779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.187779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.187779 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.137 local terms energy: -80.701024 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -240.413134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.413134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.413134 (E_RNA) where: Base-Base interactions energy: -160.459 where: short stacking energy: -72.525 Base-Backbone interact. energy: 0.636 local terms energy: -80.590158 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -103.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.128873 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -30.181 Base-Backbone interact. energy: 1.056 local terms energy: -58.107694 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -102.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.689849 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.066 local terms energy: -64.978113 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -8.721 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: 490 Temperature: 1.300000 Total energy: -89.996221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.996221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.996221 (E_RNA) where: Base-Base interactions energy: -38.236 where: short stacking energy: -38.024 Base-Backbone interact. energy: 0.435 local terms energy: -52.195698 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -79.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.525164 (E_RNA) where: Base-Base interactions energy: -27.940 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.401 local terms energy: -51.184675 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: 3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -271.950520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.950520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.950520 (E_RNA) where: Base-Base interactions energy: -179.911 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.004 local terms energy: -92.035113 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -257.614287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.614287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.614287 (E_RNA) where: Base-Base interactions energy: -165.737 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.036 local terms energy: -91.841751 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -261.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.941371 (E_RNA) where: Base-Base interactions energy: -174.097 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.002 local terms energy: -87.842629 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -252.478295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.478295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.478295 (E_RNA) where: Base-Base interactions energy: -172.033 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.023 local terms energy: -80.421788 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -250.805431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.805431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.805431 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -75.889 Base-Backbone interact. energy: 1.335 local terms energy: -82.710858 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -248.803297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.803297 (E_RNA) where: Base-Base interactions energy: -163.044 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.069 local terms energy: -85.690311 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -95.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.802752 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.191 local terms energy: -58.947100 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -5.187 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -103.498353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.498353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498353 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -27.230 Base-Backbone interact. energy: -0.242 local terms energy: -70.356596 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -7.203 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -104.249547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.249547 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -22.592 Base-Backbone interact. energy: -0.210 local terms energy: -59.965497 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -99.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.397804 (E_RNA) where: Base-Base interactions energy: -41.034 where: short stacking energy: -26.653 Base-Backbone interact. energy: 1.078 local terms energy: -59.441272 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -270.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.634932 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.012 local terms energy: -93.839370 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -263.220032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.220032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220032 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.093 local terms energy: -90.244872 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -20.020 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -259.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936013 (E_RNA) where: Base-Base interactions energy: -171.738 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.019 local terms energy: -88.179047 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -253.611658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.611658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.611658 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.123 local terms energy: -92.037704 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -24.068 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -234.757211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757211 (E_RNA) where: Base-Base interactions energy: -148.315 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.020 local terms energy: -86.422885 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -243.350682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.350682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.350682 (E_RNA) where: Base-Base interactions energy: -154.148 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.118 local terms energy: -89.084249 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -102.112364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.112364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.112364 (E_RNA) where: Base-Base interactions energy: -43.087 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.464 local terms energy: -58.561155 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -94.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944984 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -23.442 Base-Backbone interact. energy: 0.352 local terms energy: -56.390094 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -12.062 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -92.966068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.966068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.966068 (E_RNA) where: Base-Base interactions energy: -27.957 where: short stacking energy: -19.023 Base-Backbone interact. energy: -0.196 local terms energy: -64.813113 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -90.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.595049 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.177 local terms energy: -52.870615 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -4.252 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -267.382579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.382579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.382579 (E_RNA) where: Base-Base interactions energy: -177.079 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.216 local terms energy: -90.087816 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -268.889403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.889403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.889403 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.034 local terms energy: -91.898931 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -255.830477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.830477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.830477 (E_RNA) where: Base-Base interactions energy: -163.450 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.103 local terms energy: -92.277458 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -251.053916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.053916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.053916 (E_RNA) where: Base-Base interactions energy: -163.711 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.035 local terms energy: -87.307773 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -243.388142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.388142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.388142 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.047 local terms energy: -90.705526 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -237.882183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.882183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.882183 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.048 local terms energy: -82.382444 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -117.373902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.373902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.373902 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.249 local terms energy: -65.260974 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -97.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.134481 (E_RNA) where: Base-Base interactions energy: -31.491 where: short stacking energy: -31.491 Base-Backbone interact. energy: 0.445 local terms energy: -66.088269 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -93.758950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.758950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.758950 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.258 local terms energy: -53.764781 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -96.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.199748 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -32.050 Base-Backbone interact. energy: 0.049 local terms energy: -57.731232 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -5.076 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -271.372987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.372987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.372987 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.123 local terms energy: -95.833944 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.459 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -263.705204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.705204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.705204 (E_RNA) where: Base-Base interactions energy: -171.323 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.008 local terms energy: -92.374915 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -26.230 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: 494 Temperature: 1.000000 Total energy: -256.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.792881 (E_RNA) where: Base-Base interactions energy: -163.163 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.043 local terms energy: -93.586834 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -249.832713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.832713 (E_RNA) where: Base-Base interactions energy: -167.461 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.084 local terms energy: -82.287854 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -251.359374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.359374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359374 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.007 local terms energy: -86.110895 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -237.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.435702 (E_RNA) where: Base-Base interactions energy: -158.649 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.010 local terms energy: -78.776544 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -105.890819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890819 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -19.145 Base-Backbone interact. energy: 1.198 local terms energy: -54.237879 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -96.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.614360 (E_RNA) where: Base-Base interactions energy: -32.959 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.143 local terms energy: -63.512247 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.254 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -90.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370380 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.020 local terms energy: -60.887039 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -79.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.103732 (E_RNA) where: Base-Base interactions energy: -25.303 where: short stacking energy: -25.105 Base-Backbone interact. energy: 1.410 local terms energy: -55.210941 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -267.508907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.508907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.508907 (E_RNA) where: Base-Base interactions energy: -171.030 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.353 local terms energy: -96.125807 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -26.645 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: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -275.232647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.232647 (E_RNA) where: Base-Base interactions energy: -184.319 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.003 local terms energy: -90.911084 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -261.381438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381438 (E_RNA) where: Base-Base interactions energy: -171.582 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.006 local terms energy: -89.792910 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -254.406068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.406068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.406068 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -66.464 Base-Backbone interact. energy: -1.579 local terms energy: -93.790810 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -251.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895543 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.008 local terms energy: -87.700987 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -246.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.791600 (E_RNA) where: Base-Base interactions energy: -166.516 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.002 local terms energy: -80.273664 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -24.028 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -95.888757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.888757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.888757 (E_RNA) where: Base-Base interactions energy: -31.205 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.760 local terms energy: -63.923948 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -0.339 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -103.151304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151304 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -31.660 Base-Backbone interact. energy: -1.027 local terms energy: -55.859139 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -85.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.627524 (E_RNA) where: Base-Base interactions energy: -27.533 where: short stacking energy: -23.381 Base-Backbone interact. energy: -1.392 local terms energy: -56.702699 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -90.441875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441875 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.803 local terms energy: -50.118307 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -270.644410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644410 (E_RNA) where: Base-Base interactions energy: -181.625 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.013 local terms energy: -89.006555 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -264.723173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.723173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.723173 (E_RNA) where: Base-Base interactions energy: -177.785 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.183 local terms energy: -86.755695 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -257.767454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.767454 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -74.290 Base-Backbone interact. energy: 0.349 local terms energy: -92.702914 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -22.885 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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -260.911315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.911315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.911315 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.001 local terms energy: -91.060950 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -242.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.826067 (E_RNA) where: Base-Base interactions energy: -162.807 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.479 local terms energy: -79.539478 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.938 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -242.824575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.824575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824575 (E_RNA) where: Base-Base interactions energy: -161.535 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.241 local terms energy: -81.047664 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -22.633 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -95.702336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.702336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.702336 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.215 local terms energy: -49.499533 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -97.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.410673 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -33.242 Base-Backbone interact. energy: 1.826 local terms energy: -57.383145 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -95.257705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.257705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.257705 (E_RNA) where: Base-Base interactions energy: -32.931 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.733 local terms energy: -61.593496 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -93.355264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.355264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.355264 (E_RNA) where: Base-Base interactions energy: -29.319 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.170 local terms energy: -63.866306 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -271.688628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.688628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688628 (E_RNA) where: Base-Base interactions energy: -179.487 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.004 local terms energy: -92.197010 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -15.416 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -262.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.788638 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.002 local terms energy: -94.236321 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -257.798780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.798780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.798780 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -82.264 Base-Backbone interact. energy: -0.008 local terms energy: -91.371194 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -249.284468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.284468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.284468 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.021 local terms energy: -80.865565 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -247.593124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.593124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.593124 (E_RNA) where: Base-Base interactions energy: -172.803 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.015 local terms energy: -74.775119 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -250.080920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080920 (E_RNA) where: Base-Base interactions energy: -164.933 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.327 local terms energy: -84.820306 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -117.333009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.333009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.333009 (E_RNA) where: Base-Base interactions energy: -50.538 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.063 local terms energy: -66.732524 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -13.009 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -97.462628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462628 (E_RNA) where: Base-Base interactions energy: -40.556 where: short stacking energy: -24.988 Base-Backbone interact. energy: -0.216 local terms energy: -56.690980 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -104.398055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398055 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.433 local terms energy: -56.557400 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -102.716332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716332 (E_RNA) where: Base-Base interactions energy: -46.137 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.219 local terms energy: -56.360176 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -267.520513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.520513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.520513 (E_RNA) where: Base-Base interactions energy: -181.387 where: short stacking energy: -84.265 Base-Backbone interact. energy: -0.006 local terms energy: -86.127379 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -263.816094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.816094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.816094 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -74.406 Base-Backbone interact. energy: -1.091 local terms energy: -91.039260 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -257.869863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.869863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.869863 (E_RNA) where: Base-Base interactions energy: -164.309 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.024 local terms energy: -93.536363 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -25.412 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -248.780563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.780563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.780563 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.015 local terms energy: -86.509206 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -249.943486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.943486 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.190 local terms energy: -88.310216 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -24.596 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: 498 Temperature: 1.150000 Total energy: -247.348978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.348978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.348978 (E_RNA) where: Base-Base interactions energy: -166.642 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.010 local terms energy: -80.696891 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -23.980 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -113.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.147286 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.065 local terms energy: -60.277479 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -105.279203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.279203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.279203 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.011 local terms energy: -63.415824 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -87.941939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.941939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.941939 (E_RNA) where: Base-Base interactions energy: -27.460 where: short stacking energy: -18.109 Base-Backbone interact. energy: -0.958 local terms energy: -59.523735 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -82.459369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.459369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.459369 (E_RNA) where: Base-Base interactions energy: -34.097 where: short stacking energy: -19.255 Base-Backbone interact. energy: -0.208 local terms energy: -48.154544 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -10.162 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: 499 Temperature: 0.900000 Total energy: -267.223272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.223272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.223272 (E_RNA) where: Base-Base interactions energy: -171.723 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.001 local terms energy: -95.499554 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -261.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.937248 (E_RNA) where: Base-Base interactions energy: -171.350 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.005 local terms energy: -90.581892 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -267.680082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.680082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.680082 (E_RNA) where: Base-Base interactions energy: -175.076 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.155 local terms energy: -92.448619 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -23.938 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: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -245.478081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.478081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.478081 (E_RNA) where: Base-Base interactions energy: -163.834 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.107 local terms energy: -81.537430 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -19.371 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -245.032625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032625 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.296 local terms energy: -82.803175 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -239.621255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.621255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.621255 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -76.470 Base-Backbone interact. energy: -0.112 local terms energy: -77.038139 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.466 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -206.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.936056 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -60.543 Base-Backbone interact. energy: -1.291 local terms energy: -73.820950 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.810 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -101.815615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.815615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815615 (E_RNA) where: Base-Base interactions energy: -41.459 where: short stacking energy: -29.301 Base-Backbone interact. energy: 0.542 local terms energy: -60.898047 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -99.472868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.472868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.472868 (E_RNA) where: Base-Base interactions energy: -50.041 where: short stacking energy: -30.469 Base-Backbone interact. energy: 0.171 local terms energy: -49.602350 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -97.875259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.875259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875259 (E_RNA) where: Base-Base interactions energy: -37.043 where: short stacking energy: -20.666 Base-Backbone interact. energy: -0.557 local terms energy: -60.275476 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -265.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.737595 (E_RNA) where: Base-Base interactions energy: -174.247 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.022 local terms energy: -91.467984 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -9.682 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -262.956410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.956410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.956410 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.051 local terms energy: -87.495101 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -255.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.235015 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.001 local terms energy: -88.069894 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -245.857976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.857976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.857976 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.127 local terms energy: -91.229192 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -23.499 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -251.631286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.631286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.631286 (E_RNA) where: Base-Base interactions energy: -169.167 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.011 local terms energy: -82.453520 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -22.456 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -237.838925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.838925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.838925 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.003 local terms energy: -81.786265 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -21.631 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -204.769555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.769555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.769555 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.895 local terms energy: -60.192330 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -9.522 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -11.352 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -100.265587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.265587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.265587 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.175 local terms energy: -65.568281 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.839 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -99.611392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.611392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.611392 (E_RNA) where: Base-Base interactions energy: -34.912 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.153 local terms energy: -64.546313 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -87.862464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.862464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.862464 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -37.061 Base-Backbone interact. energy: -1.214 local terms energy: -46.505732 where: bonds (distance) C4'-P energy: -5.052 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -272.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.000464 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -85.452 Base-Backbone interact. energy: 0.801 local terms energy: -92.313346 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -255.596795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.596795 (E_RNA) where: Base-Base interactions energy: -161.921 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.002 local terms energy: -93.673302 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -22.715 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: 501 Temperature: 1.000000 Total energy: -256.655553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.655553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.655553 (E_RNA) where: Base-Base interactions energy: -171.604 where: short stacking energy: -78.220 Base-Backbone interact. energy: 0.228 local terms energy: -85.279587 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -20.722 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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -248.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.139667 (E_RNA) where: Base-Base interactions energy: -168.014 where: short stacking energy: -76.808 Base-Backbone interact. energy: -0.005 local terms energy: -80.120206 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -22.930 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: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -251.873038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873038 (E_RNA) where: Base-Base interactions energy: -169.297 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.069 local terms energy: -82.507175 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -242.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145122 (E_RNA) where: Base-Base interactions energy: -161.430 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.580 local terms energy: -80.135544 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -197.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.422395 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.666 local terms energy: -62.393517 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -11.646 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -107.724112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.724112 (E_RNA) where: Base-Base interactions energy: -50.677 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.230 local terms energy: -56.817512 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -8.132 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -6.270 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: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -88.176093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.176093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.176093 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.074 local terms energy: -56.107468 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: 0.359 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: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -89.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.914108 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -22.332 Base-Backbone interact. energy: -0.085 local terms energy: -53.325863 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -2.262 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22757334 moves confirmed later: 27129428 all moves confirmed: 49886762 percent of confirmed moves: 6.235845 current total energy: -210.821654 recalc. total energy: -210.821654 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22292266 moves confirmed later: 26619270 all moves confirmed: 48911536 percent of confirmed moves: 6.113942 current total energy: -247.114438 recalc. total energy: -247.114438 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17026096 moves confirmed later: 19466198 all moves confirmed: 36492294 percent of confirmed moves: 4.561537 current total energy: -220.800285 recalc. total energy: -220.800285 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 25703644 moves confirmed later: 31134034 all moves confirmed: 56837678 percent of confirmed moves: 7.104710 current total energy: -209.092410 recalc. total energy: -209.092410 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13695775 moves confirmed later: 14999653 all moves confirmed: 28695428 percent of confirmed moves: 3.586928 current total energy: -204.849542 recalc. total energy: -204.849542 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 24953333 moves confirmed later: 30124443 all moves confirmed: 55077776 percent of confirmed moves: 6.884722 current total energy: -192.945074 recalc. total energy: -192.945074 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 27187911 moves confirmed later: 33095696 all moves confirmed: 60283607 percent of confirmed moves: 7.535451 current total energy: -135.656069 recalc. total energy: -135.656069 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21522659 moves confirmed later: 25600448 all moves confirmed: 47123107 percent of confirmed moves: 5.890388 current total energy: -54.074841 recalc. total energy: -54.074841 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27764639 moves confirmed later: 33881215 all moves confirmed: 61645854 percent of confirmed moves: 7.705732 current total energy: -44.607618 recalc. total energy: -44.607618 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 23976655 moves confirmed later: 28899432 all moves confirmed: 52876087 percent of confirmed moves: 6.609511 current total energy: -36.443194 recalc. total energy: -36.443194 out arg RESULTS//1/BCL2L11-ffcb6e71_01 Time of doing 8000000 iterations: 2473.265 seconds